material

LiMg2Pt

ID:

mp-864614

DOI:

10.17188/1310020


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
-0.632 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
6.27 g/cm3

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

Decomposes To
Stable
Band Gap
0.012 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 165.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.002 165.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.005 175.3
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.007 286.3
Ge (mp-32) <1 0 0> <1 0 0> 0.009 165.3
C (mp-66) <1 0 0> <1 0 0> 0.010 165.3
C (mp-66) <1 1 1> <1 1 1> 0.012 286.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.013 175.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.017 116.9
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.019 175.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.021 247.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.023 165.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.031 82.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.037 286.3
GaN (mp-804) <0 0 1> <1 0 0> 0.038 289.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.041 41.3
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.043 71.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.044 286.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.045 330.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.046 58.4
KCl (mp-23193) <1 1 1> <1 1 1> 0.048 71.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.053 206.6
Mg (mp-153) <0 0 1> <1 1 0> 0.055 175.3
Ni (mp-23) <1 0 0> <1 0 0> 0.063 206.6
Cu (mp-30) <1 0 0> <1 0 0> 0.066 206.6
Al (mp-134) <1 0 0> <1 0 0> 0.067 82.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.072 165.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.073 330.6
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.077 143.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.079 175.3
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.079 175.3
WS2 (mp-224) <0 0 1> <1 1 0> 0.080 175.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.080 233.7
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.082 165.3
Ni (mp-23) <1 1 0> <1 0 0> 0.094 330.6
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.096 330.6
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.102 233.7
CdS (mp-672) <1 1 1> <1 0 0> 0.103 206.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.107 71.6
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.112 330.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.112 330.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.114 82.6
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.134 286.3
CdS (mp-672) <0 0 1> <1 1 0> 0.135 233.7
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.136 233.7
Au (mp-81) <1 1 1> <1 1 1> 0.140 214.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.140 330.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.146 175.3
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.152 214.7
C (mp-48) <0 0 1> <1 0 0> 0.158 206.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
91 62 62 0 0 0
62 91 62 0 0 0
62 62 91 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
24.9 -10.1 -10.1 0 0 0
-10.1 24.9 -10.1 0 0 0
-10.1 -10.1 24.9 0 0 0
0 0 0 19.5 0 0
0 0 0 0 19.5 0
0 0 0 0 0 19.5
Shear Modulus GV
37 GPa
Bulk Modulus KV
72 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
72 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
2.25
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Li_sv Mg_pv Pt
Final Energy/Atom
-3.4199 eV
Corrected Energy
-13.6795 eV
-13.6795 eV = -13.6795 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)