material

CrSb

ID:

mp-1641

DOI:

10.17188/1191856


Tags: Chromium antimonide

Material Details

Final Magnetic Moment
5.676 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
0.093 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.093 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
7.01 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Cr + Sb
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 1 1> <0 0 1> 0.000 265.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.001 181.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.001 265.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 167.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 167.7
Au (mp-81) <1 1 0> <1 1 0> 0.002 123.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.002 223.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.003 265.6
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.004 125.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.006 265.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.007 55.9
Ag (mp-124) <1 1 0> <1 1 0> 0.013 123.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.013 181.7
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.015 219.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.016 363.4
Mg (mp-153) <0 0 1> <0 0 1> 0.018 167.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.027 265.6
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.028 329.8
Ni (mp-23) <1 0 0> <0 0 1> 0.045 97.8
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.045 286.9
GaN (mp-804) <1 0 1> <1 0 0> 0.046 94.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.046 265.6
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.050 219.9
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.050 260.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.054 181.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.057 83.9
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.058 303.1
BN (mp-984) <0 0 1> <0 0 1> 0.061 167.7
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.062 219.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.063 165.7
BN (mp-984) <1 0 0> <0 0 1> 0.064 251.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.068 181.7
CdSe (mp-2691) <1 1 0> <1 1 1> 0.074 216.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.075 265.6
CdS (mp-672) <0 0 1> <0 0 1> 0.082 181.7
GaSb (mp-1156) <1 1 0> <1 1 1> 0.094 216.5
Ni (mp-23) <1 1 0> <0 0 1> 0.097 69.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.100 260.3
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.106 346.4
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.110 192.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.113 265.6
AlN (mp-661) <1 0 0> <0 0 1> 0.115 139.8
InP (mp-20351) <1 1 1> <0 0 1> 0.123 181.7
GaN (mp-804) <1 1 0> <0 0 1> 0.124 293.5
GaN (mp-804) <0 0 1> <0 0 1> 0.125 167.7
PbSe (mp-2201) <1 1 0> <1 1 1> 0.126 216.5
InP (mp-20351) <1 0 0> <1 0 0> 0.128 71.0
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.130 265.6
Mg (mp-153) <1 1 0> <0 0 1> 0.133 293.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.151 223.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
121 58 43 0 0 0
58 121 43 0 0 0
43 43 117 0 0 0
0 0 0 74 0 0
0 0 0 0 74 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
11.2 -4.4 -2.5 0 0 0
-4.4 11.2 -2.5 0 0 0
-2.5 -2.5 10.3 0 0 0
0 0 0 13.6 0 0
0 0 0 0 13.6 0
0 0 0 0 0 31.3
Shear Modulus GV
50 GPa
Bulk Modulus KV
72 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
0.77
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Sb
Final Energy/Atom
-6.7887 eV
Corrected Energy
-27.1548 eV
-27.1548 eV = -27.1548 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 626688
  • 626689
  • 626691
  • 626692
  • 603560
  • 53969
  • 53210
  • 626684
  • 626687

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)