material

MoPt2

ID:

mp-952

DOI:

10.17188/1313304


Tags: Molybdenum platinum (1/2) Molydenum platinum (1/2)

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
-0.360 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
17.39 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

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]
PbSe (mp-2201) <1 0 0> <0 1 0> 0.010 116.5
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.014 93.2
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.017 186.5
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.017 279.7
GaSb (mp-1156) <1 0 0> <0 1 0> 0.032 116.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.035 122.1
Au (mp-81) <1 0 0> <0 1 0> 0.036 69.9
CdTe (mp-406) <1 0 0> <0 1 0> 0.049 349.6
CdS (mp-672) <0 0 1> <1 1 0> 0.053 122.1
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.056 129.1
CsI (mp-614603) <1 0 0> <0 1 0> 0.061 186.5
CdSe (mp-2691) <1 0 0> <0 1 0> 0.063 116.5
SiC (mp-7631) <1 1 0> <0 0 1> 0.068 244.0
CdS (mp-672) <1 1 0> <0 0 1> 0.069 99.8
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.070 210.7
InSb (mp-20012) <1 0 0> <0 1 0> 0.071 349.6
TePb (mp-19717) <1 1 0> <0 0 1> 0.073 122.0
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.080 188.5
InP (mp-20351) <1 1 1> <1 1 0> 0.101 122.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.107 44.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.108 44.4
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.112 303.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.113 44.4
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.117 175.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.125 122.0
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.127 162.7
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.130 175.7
InP (mp-20351) <1 1 0> <0 0 1> 0.131 99.8
SiC (mp-7631) <1 0 0> <0 1 1> 0.142 283.9
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.142 188.5
Ag (mp-124) <1 0 0> <0 1 0> 0.142 69.9
Bi2Se3 (mp-541837) <1 0 1> <0 0 1> 0.143 255.1
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.146 44.4
Fe2O3 (mp-24972) <1 1 0> <1 0 1> 0.148 246.0
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.166 284.8
GaN (mp-804) <0 0 1> <0 0 1> 0.183 44.4
TePb (mp-19717) <1 1 1> <0 0 1> 0.193 221.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.195 221.8
GaSe (mp-1943) <0 0 1> <0 1 0> 0.208 139.8
Mg (mp-153) <0 0 1> <0 0 1> 0.225 44.4
SiC (mp-8062) <1 0 0> <0 1 0> 0.230 116.5
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.232 284.8
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.235 316.3
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.235 70.3
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.242 133.1
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.247 70.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.251 122.0
SiC (mp-7631) <1 0 1> <0 0 1> 0.257 188.5
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.260 139.8
BN (mp-984) <1 0 1> <0 1 0> 0.261 139.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
415 203 217 0 0 0
203 485 122 0 0 0
217 122 462 0 0 0
0 0 0 94 0 0
0 0 0 0 169 0
0 0 0 0 0 177
Compliance Tensor Sij (10-12Pa-1)
3.7 -1.2 -1.4 0 0 0
-1.2 2.6 -0.1 0 0 0
-1.4 -0.1 2.9 0 0 0
0 0 0 10.7 0 0
0 0 0 0 5.9 0
0 0 0 0 0 5.6
Shear Modulus GV
143 GPa
Bulk Modulus KV
272 GPa
Shear Modulus GR
131 GPa
Bulk Modulus KR
271 GPa
Shear Modulus GVRH
137 GPa
Bulk Modulus KVRH
272 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
275
U Values
--
Pseudopotentials
VASP PAW: Mo_pv Pt
Final Energy/Atom
-8.0172 eV
Corrected Energy
-24.0517 eV
-24.0517 eV = -24.0517 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161107
  • 105070
  • 644167

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)