material

Mo3Pt

ID:

mp-1232

DOI:

10.17188/1188699


Tags: Molybdenum platinum (3/1)

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
-0.093 eV

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

Energy Above Hull / Atom
0.066 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
12.67 g/cm3

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

Decomposes To
MoPt + Mo
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
Pm3n [223]
Hall
-P 4n 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]
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.002 305.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.007 226.9
InSb (mp-20012) <1 1 1> <1 1 1> 0.012 305.7
Au (mp-81) <1 0 0> <1 0 0> 0.017 226.9
CdTe (mp-406) <1 1 1> <1 1 1> 0.024 305.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.029 43.7
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.030 305.7
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.058 107.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.068 126.1
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.068 218.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.073 285.3
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.076 327.8
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.093 176.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.094 71.3
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.098 285.3
C (mp-66) <1 1 1> <1 0 0> 0.102 176.5
Ag (mp-124) <1 0 0> <1 0 0> 0.111 226.9
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.129 226.9
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.130 285.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.144 126.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.152 107.0
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.183 262.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.187 107.0
Ge (mp-32) <1 1 1> <1 1 1> 0.208 174.7
BN (mp-984) <0 0 1> <1 0 0> 0.209 176.5
Ge (mp-32) <1 1 0> <1 1 0> 0.215 142.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.215 131.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.236 131.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.251 126.1
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.252 320.9
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.259 142.6
C (mp-66) <1 1 0> <1 1 0> 0.264 35.7
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.271 176.5
SiC (mp-8062) <1 1 1> <1 1 1> 0.284 131.0
C (mp-66) <1 0 0> <1 0 0> 0.289 25.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.293 107.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.300 201.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.322 126.1
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.336 142.6
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.337 142.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.345 226.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.366 176.5
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.366 174.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.379 327.8
GaAs (mp-2534) <1 1 1> <1 1 1> 0.382 174.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.394 176.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.395 142.6
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.398 285.3
GaSe (mp-1943) <0 0 1> <1 1 0> 0.412 249.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.420 126.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
484 157 157 0 0 0
157 484 157 0 0 0
157 157 484 0 0 0
0 0 0 53 0 0
0 0 0 0 53 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.6 -0.6 0 0 0
-0.6 2.5 -0.6 0 0 0
-0.6 -0.6 2.5 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Shear Modulus GV
97 GPa
Bulk Modulus KV
266 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
266 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
266 GPa
Elastic Anisotropy
1.72
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Mo_pv Pt
Final Energy/Atom
-9.7534 eV
Corrected Energy
-78.0271 eV
-78.0271 eV = -78.0271 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161106
  • 105071

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)