material

Mg3Pt

ID:

mp-18707

DOI:

10.17188/1193357


Tags: Magnesium 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
-0.601 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
5.79 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
P63cm [185]
Hall
P 6c 2
Point Group
6mm
Crystal System
hexagonal

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]
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.000 218.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 164.2
InP (mp-20351) <1 1 0> <1 0 0> 0.001 201.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.002 164.2
Mg (mp-153) <0 0 1> <0 0 1> 0.004 218.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.007 218.9
C (mp-48) <0 0 1> <0 0 1> 0.010 164.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.025 218.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.025 218.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.028 164.2
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.029 232.1
CdS (mp-672) <1 0 0> <1 1 0> 0.033 116.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.034 67.0
BN (mp-984) <1 0 1> <0 0 1> 0.066 218.9
PbS (mp-21276) <1 1 0> <1 0 0> 0.096 201.0
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.099 268.0
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.106 134.0
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.107 201.0
AlN (mp-661) <1 0 0> <1 0 0> 0.135 201.0
ZnO (mp-2133) <1 1 0> <1 0 0> 0.149 268.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.170 218.9
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.173 218.9
MgO (mp-1265) <1 1 0> <1 0 0> 0.187 201.0
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.189 232.1
GaN (mp-804) <1 1 0> <1 0 0> 0.190 268.0
Au (mp-81) <1 1 0> <1 0 0> 0.208 201.0
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.209 134.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.216 273.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.237 232.1
CsI (mp-614603) <1 1 0> <1 0 0> 0.240 268.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.241 134.0
C (mp-48) <1 1 0> <1 0 0> 0.242 67.0
Ni (mp-23) <1 1 0> <0 0 1> 0.246 273.6
GaTe (mp-542812) <1 0 1> <1 0 0> 0.249 201.0
C (mp-66) <1 1 0> <1 0 0> 0.252 268.0
SiC (mp-11714) <1 1 0> <1 0 0> 0.265 268.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.280 218.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.283 273.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.284 273.6
Cu (mp-30) <1 0 0> <0 0 1> 0.286 328.3
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.291 201.0
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.292 268.0
Al (mp-134) <1 0 0> <0 0 1> 0.294 164.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.298 164.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.311 218.9
NaCl (mp-22862) <1 1 0> <1 0 0> 0.315 134.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.318 164.2
Ag (mp-124) <1 1 0> <1 0 0> 0.321 201.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.322 164.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.322 164.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
116 52 42 0 0 0
52 116 42 0 0 0
42 42 121 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
11.5 -4.3 -2.5 0 0 0
-4.3 11.5 -2.5 0 0 0
-2.5 -2.5 10 0 0 0
0 0 0 50.2 0 0
0 0 0 0 50.2 0
0 0 0 0 0 31.6
Shear Modulus GV
29 GPa
Bulk Modulus KV
70 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
70 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Pt
Final Energy/Atom
-3.3098 eV
Corrected Energy
-79.4361 eV
-79.4361 eV = -79.4361 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 54253

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)