material

Mg2Sn

ID:

mp-2343

DOI:

10.17188/1199505


Tags: Magnesium stannide Magnesium stannide (2/1) Magnesium tin (2/1)

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
-0.192 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
3.51 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Au (mp-81) <1 1 0> <1 1 0> 0.001 197.1
GaN (mp-804) <0 0 1> <1 1 1> 0.001 80.5
GaN (mp-804) <1 1 0> <1 1 0> 0.001 262.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.004 262.9
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.007 161.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.014 131.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.016 80.5
Ag (mp-124) <1 1 0> <1 1 0> 0.018 197.1
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.021 278.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.022 325.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.025 278.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.028 241.4
C (mp-66) <1 1 0> <1 1 0> 0.028 197.1
C (mp-66) <1 0 0> <1 0 0> 0.040 232.3
Mg (mp-153) <1 1 0> <1 1 0> 0.052 262.9
CdS (mp-672) <1 1 0> <1 1 0> 0.059 197.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.070 185.9
Cu (mp-30) <1 0 0> <1 0 0> 0.070 232.3
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.070 278.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.071 262.9
GaP (mp-2490) <1 1 1> <1 1 0> 0.082 262.9
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.087 262.9
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.094 161.0
TiO2 (mp-390) <1 1 0> <1 1 0> 0.097 262.9
CdS (mp-672) <0 0 1> <1 1 1> 0.099 241.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.102 232.3
BN (mp-984) <1 0 0> <1 0 0> 0.108 232.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.117 185.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.130 131.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.133 328.6
InP (mp-20351) <1 1 0> <1 1 0> 0.135 197.1
WS2 (mp-224) <1 0 1> <1 1 0> 0.135 328.6
InP (mp-20351) <1 1 1> <1 1 1> 0.136 241.4
Si (mp-149) <1 1 1> <1 1 0> 0.158 262.9
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.163 262.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.179 232.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.185 131.4
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.203 161.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.239 325.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.253 92.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.255 262.9
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.266 328.6
Au (mp-81) <1 0 0> <1 0 0> 0.277 232.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.282 131.4
NaCl (mp-22862) <1 1 1> <1 0 0> 0.295 278.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.299 232.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.299 232.3
ZnO (mp-2133) <1 0 1> <1 1 0> 0.304 197.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.309 185.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.334 185.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
70 26 26 0 0 0
26 70 26 0 0 0
26 26 70 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
17.7 -4.7 -4.7 0 0 0
-4.7 17.7 -4.7 0 0 0
-4.7 -4.7 17.7 0 0 0
0 0 0 35.1 0 0
0 0 0 0 35.1 0
0 0 0 0 0 35.1
Shear Modulus GV
26 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Sn_d
Final Energy/Atom
-2.5911 eV
Corrected Energy
-7.7732 eV
-7.7732 eV = -7.7732 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 151362
  • 104869
  • 104870
  • 642855
  • 151368
  • 181765
  • 150957
  • 642850
  • 151388
  • 158181

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)