material

CoSb2

ID:

mp-9835

DOI:

10.17188/1316513


Tags: Cobalt antimonide (1/2)

Material Details

Final Magnetic Moment
0.000 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
-0.166 eV

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

Energy Above Hull / Atom
0.012 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
8.18 g/cm3

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

Decomposes To
CoSb3 + CoSb
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Au (mp-81) <1 1 0> <0 0 1> 0.003 172.1
GaN (mp-804) <1 0 1> <0 1 0> 0.006 152.8
MgO (mp-1265) <1 0 0> <0 1 1> 0.011 145.1
CdS (mp-672) <0 0 1> <1 0 1> 0.014 122.6
Fe3O4 (mp-19306) <1 0 0> <0 1 1> 0.015 145.1
Ag (mp-124) <1 1 0> <0 0 1> 0.018 172.1
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.026 152.8
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.028 57.4
KCl (mp-23193) <1 1 0> <0 1 0> 0.033 174.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.033 191.2
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.034 349.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.037 95.6
BN (mp-984) <1 0 1> <0 1 1> 0.039 261.1
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.043 65.5
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.043 76.5
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.048 144.5
PbS (mp-21276) <1 0 0> <0 1 1> 0.050 145.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.056 122.6
CdS (mp-672) <1 0 1> <0 0 1> 0.058 229.4
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.063 191.2
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.068 218.3
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.070 286.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.074 191.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.080 210.3
TiO2 (mp-390) <0 0 1> <1 1 1> 0.087 278.0
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.102 65.5
GaN (mp-804) <0 0 1> <1 0 0> 0.103 36.1
GaN (mp-804) <1 1 1> <1 0 1> 0.108 122.6
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.118 108.4
LiGaO2 (mp-5854) <0 1 1> <0 1 1> 0.125 87.0
WS2 (mp-224) <1 0 0> <1 0 0> 0.130 180.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.132 95.6
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.134 196.4
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.140 114.7
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.153 109.1
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.163 133.8
PbS (mp-21276) <1 1 1> <1 0 0> 0.172 252.9
Fe3O4 (mp-19306) <1 1 0> <0 1 1> 0.178 203.1
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.179 196.4
Al (mp-134) <1 1 0> <0 0 1> 0.180 114.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.185 144.5
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.186 108.4
C (mp-48) <1 1 0> <0 0 1> 0.211 133.8
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.231 204.4
GaSb (mp-1156) <1 1 0> <0 0 1> 0.236 325.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.246 95.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.250 191.2
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.255 210.3
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.256 133.8
Te2W (mp-22693) <1 0 0> <0 1 0> 0.263 196.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
180 50 91 0 0 0
50 231 36 0 0 0
91 36 134 0 0 0
0 0 0 45 0 0
0 0 0 0 81 0
0 0 0 0 0 99
Compliance Tensor Sij (10-12Pa-1)
8.7 -1 -5.6 0 0 0
-1 4.6 -0.6 0 0 0
-5.6 -0.6 11.5 0 0 0
0 0 0 22.4 0 0
0 0 0 0 12.3 0
0 0 0 0 0 10.1
Shear Modulus GV
69 GPa
Bulk Modulus KV
100 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
98 GPa
Elastic Anisotropy
1.12
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
45
U Values
--
Pseudopotentials
VASP PAW: Co Sb
Final Energy/Atom
-5.2854 eV
Corrected Energy
-31.7124 eV
-31.7124 eV = -31.7124 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76120
  • 624899
  • 624910

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)