material

MgPt3

ID:

mp-30777

DOI:

10.17188/1205138


Tags: Platinum magnesium (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
-0.582 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
16.22 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]
InP (mp-20351) <1 0 0> <1 0 0> 0.005 141.6
InP (mp-20351) <1 1 0> <1 1 0> 0.006 200.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.007 244.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.007 157.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.013 78.7
CdS (mp-672) <1 1 0> <1 1 0> 0.025 200.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.034 188.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.048 62.9
C (mp-66) <1 1 0> <1 1 0> 0.056 200.3
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.066 327.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.074 267.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.113 62.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.115 62.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.120 244.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.121 109.0
AlN (mp-661) <0 0 1> <1 1 1> 0.126 109.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.129 44.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.129 66.8
CdS (mp-672) <1 0 0> <1 1 0> 0.133 200.3
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.134 356.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.134 109.0
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.146 190.8
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.157 54.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.174 236.0
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.178 133.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.190 133.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.196 78.7
GaN (mp-804) <0 0 1> <1 1 1> 0.199 27.3
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.201 356.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.213 31.5
C (mp-66) <1 0 0> <1 0 0> 0.223 62.9
Te2W (mp-22693) <0 1 0> <1 1 0> 0.242 267.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.254 314.7
C (mp-48) <0 0 1> <1 1 1> 0.258 109.0
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.263 289.3
GaN (mp-804) <1 1 0> <1 1 0> 0.263 89.0
Cu (mp-30) <1 1 0> <1 1 0> 0.263 200.3
CdS (mp-672) <0 0 1> <1 1 1> 0.266 109.0
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.268 44.5
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.270 311.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.270 78.7
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.271 251.7
Au (mp-81) <1 0 0> <1 0 0> 0.279 141.6
Au (mp-81) <1 1 0> <1 1 0> 0.297 200.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.301 44.5
BN (mp-984) <1 0 1> <1 1 0> 0.307 178.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.312 15.7
ZnO (mp-2133) <1 0 0> <1 1 0> 0.313 155.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.315 141.6
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.328 111.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
247 150 150 0 0 0
150 248 150 0 0 0
150 150 248 0 0 0
0 0 0 102 0 0
0 0 0 0 102 0
0 0 0 0 0 102
Compliance Tensor Sij (10-12Pa-1)
7.4 -2.8 -2.8 0 0 0
-2.8 7.4 -2.8 0 0 0
-2.8 -2.8 7.4 0 0 0
0 0 0 9.8 0 0
0 0 0 0 9.8 0
0 0 0 0 0 9.8
Shear Modulus GV
81 GPa
Bulk Modulus KV
182 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
182 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
182 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Pt
Final Energy/Atom
-5.5220 eV
Corrected Energy
-22.0880 eV
-22.0880 eV = -22.0880 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104857

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)