material

CoSb

ID:

mp-2644

DOI:

10.17188/1201171


Tags: Cobalt antimonide (1/1) Cobalt antimony (1/1)

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
-0.161 eV

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

Energy Above Hull / Atom
0.000 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
8.87 g/cm3

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

Decomposes To
Stable
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]
Si (mp-149) <1 1 1> <0 0 1> 0.012 52.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.012 169.0
Cu (mp-30) <1 1 1> <0 0 1> 0.015 91.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.015 52.0
WS2 (mp-224) <1 0 0> <1 0 0> 0.015 181.5
GaN (mp-804) <0 0 1> <0 0 1> 0.017 117.0
InP (mp-20351) <1 1 1> <0 0 1> 0.018 247.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.020 91.0
SiC (mp-8062) <1 1 0> <1 0 1> 0.026 216.0
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.028 221.9
SrTiO3 (mp-4651) <1 1 0> <1 1 1> 0.029 186.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.034 325.0
Au (mp-81) <1 1 1> <0 0 1> 0.034 91.0
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.037 192.0
CsI (mp-614603) <1 0 0> <1 1 1> 0.039 186.4
SiC (mp-11714) <1 0 1> <1 0 0> 0.040 161.4
GaN (mp-804) <1 0 0> <1 0 0> 0.045 100.8
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.046 139.7
C (mp-48) <1 0 0> <1 0 1> 0.048 96.0
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.063 325.0
Te2W (mp-22693) <0 1 0> <1 0 0> 0.064 161.4
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.080 302.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.081 156.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.084 52.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.091 156.0
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.095 91.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.097 52.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.106 302.5
CdSe (mp-2691) <1 1 0> <1 0 1> 0.108 216.0
Ag (mp-124) <1 1 1> <0 0 1> 0.110 91.0
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.112 143.0
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.112 117.0
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.114 111.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.125 302.5
CdS (mp-672) <1 0 1> <1 0 0> 0.129 161.4
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.132 260.9
Ag (mp-124) <1 1 0> <0 0 1> 0.133 195.0
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.142 260.9
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.146 104.0
GaSb (mp-1156) <1 1 0> <1 0 1> 0.149 216.0
BN (mp-984) <1 1 1> <0 0 1> 0.153 169.0
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.155 52.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.157 208.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.163 169.0
ZnO (mp-2133) <1 1 1> <1 1 0> 0.169 314.4
CsI (mp-614603) <1 1 0> <0 0 1> 0.171 260.0
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.182 299.0
BN (mp-984) <1 0 1> <0 0 1> 0.191 143.0
LaF3 (mp-905) <1 0 1> <0 0 1> 0.195 208.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.195 121.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
210 108 91 0 0 0
108 210 91 0 0 0
91 91 231 0 0 0
0 0 0 92 0 0
0 0 0 0 92 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
6.9 -2.9 -1.6 0 0 0
-2.9 6.9 -1.6 0 0 0
-1.6 -1.6 5.6 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 19.6
Shear Modulus GV
71 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
69 GPa
Bulk Modulus KVRH
137 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Co Sb
Final Energy/Atom
-5.7777 eV
Corrected Energy
-23.1109 eV
-23.1109 eV = -23.1109 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 624900
  • 624901
  • 624909
  • 169166
  • 169167
  • 169168
  • 169169
  • 657491
  • 76118
  • 164409
  • 624893

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)