material

CrSb2

ID:

mp-22498

DOI:

10.17188/1198741


Tags: Chromium antimonide (1/2)

Material Details

Final Magnetic Moment
5.958 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
0.092 eV

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

Energy Above Hull / Atom
0.092 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
6.87 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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
Crystal System
orthorhombic

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]
Cu (mp-30) <1 1 0> <0 0 1> 0.008 185.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.009 144.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.016 261.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.022 103.1
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.025 288.8
Fe2O3 (mp-24972) <1 0 0> <0 1 1> 0.025 282.6
BN (mp-984) <0 0 1> <1 1 1> 0.030 261.3
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.032 307.9
CdS (mp-672) <1 1 0> <0 0 1> 0.036 247.5
GaTe (mp-542812) <1 0 0> <0 0 1> 0.053 268.2
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.054 307.9
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.056 313.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.057 165.0
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.059 345.5
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.060 125.3
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.062 307.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.065 61.9
BN (mp-984) <1 1 0> <1 0 1> 0.067 233.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 1 0> 0.067 213.1
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.071 118.4
Si (mp-149) <1 0 0> <0 1 0> 0.074 118.4
PbS (mp-21276) <1 1 0> <0 0 1> 0.077 103.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.080 61.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.081 209.1
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.084 307.9
Mg (mp-153) <0 0 1> <0 0 1> 0.085 165.0
SiC (mp-8062) <1 0 0> <0 1 0> 0.094 94.7
C (mp-48) <0 0 1> <0 0 1> 0.096 165.0
NdGaO3 (mp-3196) <1 0 0> <0 1 1> 0.097 219.8
LiF (mp-1138) <1 1 1> <0 1 1> 0.099 345.5
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.105 260.5
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.115 284.2
TePb (mp-19717) <1 0 0> <0 1 1> 0.118 345.5
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.123 206.3
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.125 282.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.131 61.9
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.131 156.8
GaSe (mp-1943) <1 0 1> <1 1 1> 0.131 209.1
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.137 206.3
ZnO (mp-2133) <1 1 0> <1 1 1> 0.138 209.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.143 330.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.145 165.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.145 206.3
GaN (mp-804) <1 0 0> <0 0 1> 0.145 185.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.145 165.0
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.146 189.5
Al (mp-134) <1 1 0> <0 0 1> 0.150 206.3
TiO2 (mp-390) <1 0 0> <0 0 1> 0.151 185.6
Ni (mp-23) <1 1 1> <1 1 0> 0.164 336.2
Mg (mp-153) <1 0 1> <0 0 1> 0.170 206.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
101 32 65 0 0 0
32 131 30 0 0 0
65 30 80 0 0 0
0 0 0 22 0 0
0 0 0 0 48 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
21.2 -1.3 -16.9 0 0 0
-1.3 8.4 -2 0 0 0
-16.9 -2 27.2 0 0 0
0 0 0 45.2 0 0
0 0 0 0 20.7 0
0 0 0 0 0 18.5
Shear Modulus GV
37 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
61 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
62 GPa
Elastic Anisotropy
1.99
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
45
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Sb
Final Energy/Atom
-5.8707 eV
Corrected Energy
-35.2243 eV
-35.2243 eV = -35.2243 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42720
  • 42721
  • 42601
  • 246891
  • 626679
  • 54713
  • 53211
  • 626685
  • 41726

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)