material

CoSn

ID:

mp-20536

DOI:

10.17188/1195668


Tags: Cobalt tin (1/1) Cobalt stannide (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
-0.102 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
8.56 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
P6/mmm [191]
Hall
-P 6 2
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]
PbS (mp-21276) <1 0 0> <1 0 0> 0.004 180.0
PbS (mp-21276) <1 1 1> <1 1 0> 0.004 311.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.007 170.8
GaN (mp-804) <0 0 1> <0 0 1> 0.011 170.8
Cu (mp-30) <1 1 1> <0 0 1> 0.026 292.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.028 170.8
GaSb (mp-1156) <1 0 0> <1 0 1> 0.035 232.3
PbSe (mp-2201) <1 0 0> <1 0 1> 0.036 232.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.041 90.0
CdSe (mp-2691) <1 0 0> <1 0 1> 0.042 232.3
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.048 157.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.051 67.5
BN (mp-984) <0 0 1> <0 0 1> 0.055 170.8
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.058 247.4
Te2W (mp-22693) <1 0 1> <1 0 0> 0.072 202.5
AlN (mp-661) <1 0 0> <1 0 0> 0.075 157.5
BN (mp-984) <1 0 1> <1 0 1> 0.087 99.6
Ge (mp-32) <1 1 1> <0 0 1> 0.088 170.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.095 90.0
BN (mp-984) <1 0 0> <1 1 1> 0.095 229.9
SiC (mp-8062) <1 0 0> <1 0 1> 0.102 232.3
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.103 224.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.106 97.6
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.115 166.0
C (mp-48) <1 1 1> <1 0 0> 0.131 67.5
Mg (mp-153) <1 0 0> <1 0 0> 0.139 67.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.148 180.0
GaSe (mp-1943) <0 0 1> <1 0 0> 0.148 112.5
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.151 232.3
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.155 365.1
InP (mp-20351) <1 0 0> <1 0 0> 0.161 180.0
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.163 275.8
Ni (mp-23) <1 0 0> <1 1 0> 0.164 194.8
InAs (mp-20305) <1 0 0> <1 0 1> 0.172 232.3
CdS (mp-672) <1 0 0> <1 1 0> 0.180 116.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.184 292.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.184 170.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.187 219.6
Al (mp-134) <1 0 0> <1 1 1> 0.189 275.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.191 170.8
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.205 137.9
SiC (mp-11714) <1 0 1> <1 1 0> 0.207 194.8
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.209 272.7
TiO2 (mp-390) <1 1 1> <0 0 1> 0.210 268.5
GaN (mp-804) <1 0 1> <1 0 1> 0.212 232.3
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.234 265.5
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.235 48.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.248 247.4
C (mp-66) <1 1 1> <0 0 1> 0.265 292.9
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.267 157.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
224 95 61 0 0 0
95 224 61 0 0 0
61 61 257 0 0 0
0 0 0 70 0 0
0 0 0 0 70 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
5.6 -2.1 -0.8 0 0 0
-2.1 5.6 -0.8 0 0 0
-0.8 -0.8 4.3 0 0 0
0 0 0 14.4 0 0
0 0 0 0 14.4 0
0 0 0 0 0 15.5
Shear Modulus GV
73 GPa
Bulk Modulus KV
127 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Co Sn_d
Final Energy/Atom
-5.6616 eV
Corrected Energy
-33.9697 eV
-33.9697 eV = -33.9697 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 55564
  • 102671
  • 625264
  • 161118
  • 161110
  • 161113
  • 161115
  • 161116
  • 161117
  • 151390

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)