material

MnPt3

ID:

mp-1180

DOI:

10.17188/1188387


Tags: Manganese platinum (1/3) Manganese platinum (1/3) - LT

Material Details

Final Magnetic Moment
4.415 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
-0.363 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
17.43 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
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]
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.000 31.0
CdS (mp-672) <0 0 1> <1 1 1> 0.000 107.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.001 77.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.002 77.5
GaN (mp-804) <1 1 0> <1 1 0> 0.003 87.6
GaN (mp-804) <0 0 1> <1 1 1> 0.003 26.8
Au (mp-81) <1 0 0> <1 0 0> 0.003 139.4
Au (mp-81) <1 1 0> <1 1 0> 0.003 197.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.011 187.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.012 62.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.013 87.6
CsI (mp-614603) <1 1 1> <1 1 1> 0.013 107.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.013 77.5
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.017 53.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.020 107.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.026 107.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.030 278.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.031 62.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.031 43.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.051 80.5
Ag (mp-124) <1 0 0> <1 0 0> 0.053 139.4
Ag (mp-124) <1 1 0> <1 1 0> 0.056 197.2
Ni (mp-23) <1 0 0> <1 0 0> 0.057 62.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.060 241.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.066 232.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.074 107.3
C (mp-66) <1 1 0> <1 1 0> 0.077 197.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.104 77.5
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.119 43.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.120 175.3
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.124 131.5
Mg (mp-153) <1 1 0> <1 1 0> 0.141 87.6
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.160 219.1
CdS (mp-672) <1 1 0> <1 1 0> 0.160 197.2
C (mp-48) <1 0 0> <1 1 0> 0.162 175.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.163 139.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.175 77.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.198 62.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.200 241.0
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.204 53.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.205 309.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.206 77.5
ZnO (mp-2133) <1 1 1> <1 1 0> 0.220 219.1
GaN (mp-804) <1 0 0> <1 1 0> 0.229 153.4
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.239 278.9
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.246 131.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.248 26.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.250 26.8
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.254 153.4
TiO2 (mp-390) <1 1 0> <1 1 0> 0.269 262.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
306 173 173 0 0 0
173 306 173 0 0 0
173 173 306 0 0 0
0 0 0 113 0 0
0 0 0 0 113 0
0 0 0 0 0 113
Compliance Tensor Sij (10-12Pa-1)
5.5 -2 -2 0 0 0
-2 5.5 -2 0 0 0
-2 -2 5.5 0 0 0
0 0 0 8.8 0 0
0 0 0 0 8.8 0
0 0 0 0 0 8.8
Shear Modulus GV
95 GPa
Bulk Modulus KV
217 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
217 GPa
Shear Modulus GVRH
92 GPa
Bulk Modulus KVRH
217 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Pt
Final Energy/Atom
-7.1936 eV
Corrected Energy
-28.7744 eV
-28.7744 eV = -28.7744 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104951
  • 643372
  • 108591

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)