material

Co2SbTe

ID:

mp-675568

DOI:

10.17188/1282754

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

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
Non-magnetic
Formation Energy / Atom
-0.108 eV

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

Energy Above Hull / Atom
0.396 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
8.83 g/cm3

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

Decomposes To
CoSb + Sb2Te3 + Co
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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.001 52.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.002 171.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.003 157.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.005 52.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.005 157.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.014 171.1
AlN (mp-661) <1 1 1> <1 1 0> 0.017 141.7
CdS (mp-672) <1 0 1> <1 0 0> 0.029 163.6
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.029 264.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.036 81.8
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.039 141.7
LaF3 (mp-905) <1 0 1> <0 0 1> 0.042 210.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.043 92.1
DyScO3 (mp-31120) <1 1 0> <1 1 1> 0.051 189.0
Ge (mp-32) <1 1 1> <0 0 1> 0.057 171.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.060 306.8
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.063 184.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.066 210.6
SiC (mp-11714) <1 0 1> <1 0 0> 0.080 163.6
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.080 204.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.082 306.8
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.082 264.6
TbScO3 (mp-31119) <1 1 0> <1 1 1> 0.092 189.0
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.103 194.6
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.106 212.6
Te2W (mp-22693) <0 1 0> <1 0 0> 0.112 163.6
SrTiO3 (mp-4651) <1 1 0> <1 1 1> 0.115 189.0
GaN (mp-804) <1 0 0> <1 0 0> 0.116 102.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.118 306.8
Au (mp-81) <1 1 0> <0 0 1> 0.119 197.4
BN (mp-984) <1 0 0> <1 0 1> 0.120 97.3
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.125 318.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.127 210.6
CsI (mp-614603) <1 1 0> <0 0 1> 0.128 263.2
Si (mp-149) <1 1 0> <0 0 1> 0.130 210.6
C (mp-48) <1 0 0> <1 0 1> 0.136 97.3
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.152 236.9
BN (mp-984) <1 1 1> <0 0 1> 0.160 171.1
Ag (mp-124) <1 1 0> <0 0 1> 0.160 197.4
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.161 327.3
Ag (mp-124) <1 0 0> <1 0 0> 0.164 225.0
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.166 194.6
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.171 113.4
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.171 302.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.175 81.8
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.182 210.6
Au (mp-81) <1 0 0> <1 0 0> 0.189 225.0
Si (mp-149) <1 1 1> <0 0 1> 0.196 52.6
WS2 (mp-224) <1 0 0> <1 0 0> 0.197 184.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.199 171.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
193 91 75 0 0 0
91 193 75 0 0 0
75 75 206 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
7.1 -2.8 -1.6 0 0 0
-2.8 7.1 -1.6 0 0 0
-1.6 -1.6 6 0 0 0
0 0 0 14.6 0 0
0 0 0 0 14.6 0
0 0 0 0 0 19.7
Shear Modulus GV
61 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
IrPb (mp-510198) 0.0657 0.263 2
BiPd (mp-1008488) 0.1045 0.000 2
CoSb (mp-2644) 0.0490 0.000 2
VSb (mp-7821) 0.0615 0.139 2
CoTe (mp-788) 0.0832 0.091 2
Ni2SbTe (mp-676310) 0.2481 0.301 3
Cr10Sb3Te7 (mp-676935) 0.5407 0.519 3
CuNiSb2 (mp-11834) 0.6885 0.002 3
LiNi9S10 (mp-676685) 0.7234 0.101 3
LiNi9S10 (mp-774863) 0.7078 0.105 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Co Sb Te
Final Energy/Atom
-5.4801 eV
Corrected Energy
-21.9204 eV
-21.9204 eV = -21.9204 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Ordering of Disordered Crystal

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)