material

MnGaPt2

ID:

mp-864948

DOI:

10.17188/1310257


Material Details

Final Magnetic Moment
4.104 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.485 eV

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

Energy Above Hull / Atom
0.010 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
14.15 g/cm3

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

Decomposes To
MnPt + GaPt
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
WS2 (mp-224) <1 0 0> <1 0 0> -0.216 271.6
MoS2 (mp-1434) <1 0 0> <1 0 0> -0.207 271.6
NdGaO3 (mp-3196) <1 0 0> <1 0 0> -0.165 349.2
YVO4 (mp-19133) <1 1 0> <1 0 0> -0.100 194.0
MoS2 (mp-1434) <1 0 1> <1 0 0> -0.057 271.6
LiAlO2 (mp-3427) <1 1 0> <1 0 0> -0.045 232.8
Te2W (mp-22693) <1 0 0> <1 0 0> -0.012 194.0
MgF2 (mp-1249) <1 0 0> <1 0 0> -0.010 116.4
AlN (mp-661) <0 0 1> <1 0 0> -0.009 271.6
MgF2 (mp-1249) <1 1 0> <1 1 0> -0.000 164.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.000 38.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.000 54.9
PbSe (mp-2201) <1 1 1> <1 1 1> 0.000 67.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.001 155.2
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.002 164.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.002 67.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.002 67.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.002 201.6
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.006 219.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.007 201.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.007 310.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.008 38.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.009 54.9
GaSb (mp-1156) <1 1 1> <1 1 1> 0.009 67.2
BN (mp-984) <0 0 1> <1 1 1> 0.010 201.6
Ag (mp-124) <1 0 0> <1 0 0> 0.011 155.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.011 194.0
Ag (mp-124) <1 1 0> <1 1 0> 0.013 219.5
Ag (mp-124) <1 1 1> <1 1 1> 0.013 268.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.019 310.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.020 38.8
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.022 349.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.023 54.9
CdSe (mp-2691) <1 1 1> <1 1 1> 0.024 67.2
Cu (mp-30) <1 0 0> <1 1 0> 0.031 274.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.035 349.2
WS2 (mp-224) <0 0 1> <1 0 0> 0.044 310.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.044 310.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.046 310.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.046 109.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.049 349.2
AlN (mp-661) <1 0 0> <1 0 0> 0.053 349.2
Au (mp-81) <1 0 0> <1 0 0> 0.062 155.2
C (mp-48) <0 0 1> <1 0 0> 0.064 271.6
Au (mp-81) <1 1 0> <1 1 0> 0.071 219.5
Au (mp-81) <1 1 1> <1 1 1> 0.073 268.8
Te2W (mp-22693) <0 1 0> <1 1 1> 0.079 268.8
SiC (mp-11714) <0 0 1> <1 1 0> 0.084 164.6
BN (mp-984) <1 1 0> <1 1 1> 0.092 67.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.094 194.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
141 184 184 0 0 0
184 141 184 0 0 0
184 184 141 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
-15.1 8.5 8.5 0 0 0
8.5 -15.1 8.5 0 0 0
8.5 8.5 -15.1 0 0 0
0 0 0 14.7 0 0
0 0 0 0 14.7 0
0 0 0 0 0 14.7
Shear Modulus GV
32 GPa
Bulk Modulus KV
169 GPa
Shear Modulus GR
-100 GPa
Bulk Modulus KR
169 GPa
Shear Modulus GVRH
-34 GPa
Bulk Modulus KVRH
169 GPa
Elastic Anisotropy
-6.62
Poisson's Ratio
0.61

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Ga_d Pt
Final Energy/Atom
-6.5602 eV
Corrected Energy
-26.2407 eV
-26.2407 eV = -26.2407 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)