material

MoPt3

ID:

mp-13100

DOI:

10.17188/1189387

Warnings: [?]
  1. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Molybdenum platinum (1/3)

Material Details

Final Magnetic Moment
1.876 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
-0.134 eV

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

Energy Above Hull / Atom
0.136 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
17.95 g/cm3

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

Decomposes To
MoPt2 + Pt
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
Pm3m [221]
Hall
-P 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]
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.009 269.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.011 79.2
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.020 158.4
InP (mp-20351) <1 0 0> <1 0 0> 0.024 142.5
InP (mp-20351) <1 1 0> <1 1 0> 0.025 201.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.025 63.3
AlN (mp-661) <0 0 1> <1 1 1> 0.027 109.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.033 246.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.034 63.3
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.040 192.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.044 67.2
C (mp-66) <1 0 0> <1 0 0> 0.098 63.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.102 190.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.115 246.4
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.115 329.2
C (mp-48) <0 0 1> <1 1 1> 0.116 109.7
Cu (mp-30) <1 1 0> <1 1 0> 0.122 201.6
CdS (mp-672) <1 0 0> <1 1 0> 0.123 201.6
BN (mp-984) <1 0 1> <1 1 0> 0.159 179.2
CdS (mp-672) <1 1 0> <1 1 0> 0.168 201.6
Te2W (mp-22693) <0 1 0> <1 1 0> 0.170 268.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.171 15.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.173 142.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.182 201.6
C (mp-48) <1 1 0> <1 0 0> 0.202 269.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.233 63.3
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.262 268.8
C (mp-66) <1 1 0> <1 1 0> 0.268 201.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.303 89.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.305 205.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.313 156.8
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.314 358.3
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.316 164.6
BN (mp-984) <1 1 0> <1 0 0> 0.331 332.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.341 253.4
TiO2 (mp-390) <1 0 0> <1 1 1> 0.367 109.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.381 142.5
Cu (mp-30) <1 1 1> <1 1 1> 0.382 356.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.397 63.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.400 201.6
TiO2 (mp-390) <1 0 1> <1 1 0> 0.401 358.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.418 109.7
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.427 201.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.427 44.8
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.433 291.2
CdS (mp-672) <1 1 1> <1 0 0> 0.435 205.9
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.443 134.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.446 109.7
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.491 54.9
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.493 237.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
346 195 195 0 0 0
195 346 195 0 0 0
195 195 346 0 0 0
0 0 0 129 0 0
0 0 0 0 129 0
0 0 0 0 0 129
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.8 -1.8 0 0 0
-1.8 4.9 -1.8 0 0 0
-1.8 -1.8 4.9 0 0 0
0 0 0 7.7 0 0
0 0 0 0 7.7 0
0 0 0 0 0 7.7
Shear Modulus GV
108 GPa
Bulk Modulus KV
246 GPa
Shear Modulus GR
101 GPa
Bulk Modulus KR
246 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
246 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Mo_pv Pt
Final Energy/Atom
-7.3902 eV
Corrected Energy
-29.5610 eV
-29.5610 eV = -29.5610 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161108

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)