material

Mg2Pt

ID:

mp-13208

DOI:

10.17188/1189457


Tags: Platinum magnesium (1/2)

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
-0.703 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
6.98 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
Al (mp-134) <1 0 0> <0 0 1> 0.000 81.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.000 163.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.000 326.2
WS2 (mp-224) <1 0 0> <1 0 0> 0.002 181.6
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.004 218.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.005 40.8
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.007 273.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.008 81.6
LiTaO3 (mp-3666) <1 1 1> <1 1 0> 0.011 256.8
TiO2 (mp-390) <0 0 1> <1 0 1> 0.018 218.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.018 326.2
MoS2 (mp-1434) <1 0 1> <1 0 1> 0.020 273.0
ZnO (mp-2133) <1 1 1> <1 0 0> 0.022 254.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.027 163.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.042 326.2
NaCl (mp-22862) <1 1 0> <1 0 0> 0.050 181.6
GaSe (mp-1943) <1 0 1> <1 1 0> 0.051 205.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.051 290.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.062 163.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.065 163.1
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.066 244.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.069 244.7
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.070 363.2
C (mp-48) <1 1 1> <1 0 1> 0.074 273.0
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.080 181.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.086 285.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.087 285.4
GaN (mp-804) <1 0 0> <0 0 1> 0.093 203.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.102 163.1
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.105 72.6
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.105 218.4
KCl (mp-23193) <1 1 0> <0 0 1> 0.109 285.4
CdS (mp-672) <0 0 1> <0 0 1> 0.113 326.2
CdS (mp-672) <1 1 0> <1 1 1> 0.117 196.7
Ag (mp-124) <1 1 1> <1 0 1> 0.119 327.6
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.122 154.1
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.127 181.6
LiNbO3 (mp-3731) <1 1 1> <1 1 0> 0.131 256.8
Al (mp-134) <1 1 0> <1 0 0> 0.134 181.6
Te2W (mp-22693) <1 0 1> <0 0 1> 0.146 203.9
Mg (mp-153) <0 0 1> <0 0 1> 0.152 285.4
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.152 326.2
Au (mp-81) <1 1 1> <1 0 1> 0.169 327.6
AlN (mp-661) <0 0 1> <0 0 1> 0.172 203.9
Ge (mp-32) <1 0 0> <0 0 1> 0.181 163.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.182 81.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.184 154.1
C (mp-66) <1 0 0> <0 0 1> 0.188 163.1
AlN (mp-661) <1 0 1> <0 0 1> 0.192 285.4
TiO2 (mp-390) <1 0 1> <1 0 1> 0.194 273.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
181 27 27 0 0 0
27 111 73 0 0 0
27 73 111 0 0 0
0 0 0 54 0 0
0 0 0 0 37 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
5.8 -0.8 -0.8 0 0 0
-0.8 15.8 -10.2 0 0 0
-0.8 -10.2 15.8 0 0 0
0 0 0 18.4 0 0
0 0 0 0 27.1 0
0 0 0 0 0 27.1
Shear Modulus GV
44 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
73 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
73 GPa
Elastic Anisotropy
1.11
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Pt
Final Energy/Atom
-3.7837 eV
Corrected Energy
-22.7023 eV
-22.7023 eV = -22.7023 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 245120

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)