''
Formula:

C20 H18 Cr

Crystal density:

1.31 g/cc

Color:

black

Database ID:

154

COD ID:

4074300

Publication details:

High-Spin and Spin-Crossover Behavior in Monomethylated Bis(indenyl)chromium(II) Complexes

Publisher:

Organometallics, 2006, vol: 25, page: 4945

Version History:

No changes

Crystallographic Information

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a 8.703(3)
b 7.814(2)
c 11.732(4)
α 90.00
β 99.357(6)
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21/c 1
Hall symmetry space group -P 2ybc
Space group IT number 14

Band structure and density of states

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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Direct band gap DFT GGA* (eV) 0.6486
Magnetization density (μB/Å3) 0.0101
Effective light hole mass (me)  5.95
Effective heavy hole mass (me)  5.95
Effective electron mass (me)  5.71
Special points in the Brillouin zone
Density of states filters
Specie l m

Input files for DFT calculations (VASP)

Self-consistent
INCAR.gz POSCAR.gz KPOINTS.gz
Band structure
INCAR.gz POSCAR.gz KPOINTS.gz
Density of states
INCAR.gz POSCAR.gz KPOINTS.gz

Magnetic properties

Spin Wave Dispersion
Special points in the Brillouin zone
LDA calculations with RSPt.
Absolute value of the dynamical structure factor S(q,ω)

For details see: arXiv 1907.01817


Jij

Ordered by magnitude

i j r [Å] Jij [meV] Color
1 2 7.05 -0.019 ■
1 2 10.43 -0.005 ■
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Magnetic Moments
i Species Magnetic Moment [μB]
1 1.7459018 Cr
2 1.7459065 Cr

Input files for UppASD calculations

inpsd.dat jfile_cart momfile_cart posfile_cart qfile_cart

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