material

MgSbPt

ID:

mp-10184

DOI:

10.17188/1186711


Tags: High pressure experimental phase Magnesium platinum antimonide (1/1/1)

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
Non-magnetic
Formation Energy / Atom
-0.713 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
8.82 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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]
Ag (mp-124) <1 1 1> <1 1 1> 0.000 209.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.000 171.4
GaP (mp-2490) <1 1 1> <1 1 1> 0.000 209.9
C (mp-66) <1 1 0> <1 1 0> 0.002 342.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.004 161.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.009 323.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.012 171.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.012 209.9
Au (mp-81) <1 1 1> <1 1 1> 0.017 209.9
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.020 279.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.020 80.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.024 282.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.024 282.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.027 171.4
Te2W (mp-22693) <1 0 1> <1 0 0> 0.032 202.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.034 342.8
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.034 323.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.035 70.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.036 209.9
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.036 228.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.037 323.2
GaN (mp-804) <0 0 1> <1 1 1> 0.041 279.9
Mg (mp-153) <0 0 1> <1 0 0> 0.049 282.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.052 80.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.052 323.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.054 161.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.055 228.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.056 279.9
Al (mp-134) <1 0 0> <1 0 0> 0.060 80.8
Ni (mp-23) <1 0 0> <1 0 0> 0.065 161.6
Ni (mp-23) <1 1 1> <1 1 1> 0.068 279.9
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.068 209.9
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.074 279.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.089 228.5
Cu (mp-30) <1 0 0> <1 0 0> 0.090 323.2
InP (mp-20351) <1 0 0> <1 0 0> 0.093 323.2
LaF3 (mp-905) <0 0 1> <1 1 0> 0.101 228.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.101 40.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.104 57.1
KCl (mp-23193) <1 1 1> <1 1 1> 0.105 70.0
Si (mp-149) <1 1 0> <1 1 0> 0.113 171.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.113 70.0
Si (mp-149) <1 1 1> <1 1 1> 0.114 209.9
C (mp-48) <1 0 1> <1 1 0> 0.115 342.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.117 342.8
CdS (mp-672) <0 0 1> <1 1 0> 0.119 228.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.121 171.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.122 209.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.125 279.9
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.141 242.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
128 69 69 0 0 0
69 128 69 0 0 0
69 69 128 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
12.5 -4.4 -4.4 0 0 0
-4.4 12.5 -4.4 0 0 0
-4.4 -4.4 12.5 0 0 0
0 0 0 25.4 0 0
0 0 0 0 25.4 0
0 0 0 0 0 25.4
Shear Modulus GV
35 GPa
Bulk Modulus KV
89 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ga2Au (mp-2776) 0.0000 0.000 2
Al2Pt (mp-1502) 0.0000 0.000 2
Al2Au (mp-2647) 0.0000 0.000 2
K2S (mp-1022) 0.0000 0.000 2
K2Se (mp-8426) 0.0000 0.000 2
MnSbAu (mp-5944) 0.0000 0.119 3
TaCoSb (mp-31459) 0.0000 0.094 3
TiSbRu (mp-31458) 0.0000 0.093 3
TaSbRu (mp-31454) 0.0000 0.000 3
NbFeSb (mp-9437) 0.0000 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Sb Pt
Final Energy/Atom
-4.6424 eV
Corrected Energy
-13.9273 eV
-13.9273 eV = -13.9273 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44826
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium platinum antimonide (1/1/1)

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)