material

Mg2SiPt

ID:

mp-14793

DOI:

10.17188/1190896


Tags: Magnesium platinum silicide (2/1/1)

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-0.615 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
6.55 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 68513 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Line
* Semimetal
Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.002 112.8
Ag (mp-124) <1 1 1> <0 0 1> 0.004 209.4
Al (mp-134) <1 1 1> <0 0 1> 0.005 112.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.008 209.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.013 306.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.023 306.1
AlN (mp-661) <1 0 0> <1 0 1> 0.031 281.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.037 209.4
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.041 191.6
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.042 201.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.045 295.0
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.046 319.3
Au (mp-81) <1 1 1> <0 0 1> 0.046 209.4
Ni (mp-23) <1 1 1> <0 0 1> 0.047 64.4
Al (mp-134) <1 0 0> <1 0 0> 0.049 147.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.050 331.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.054 255.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.065 295.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.078 209.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.085 147.5
C (mp-66) <1 0 0> <1 0 1> 0.088 241.4
Si (mp-149) <1 1 1> <0 0 1> 0.092 209.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.100 209.4
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.108 281.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.110 191.6
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.115 273.8
Ge (mp-32) <1 0 0> <1 0 0> 0.117 295.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.119 147.5
AlN (mp-661) <1 1 0> <1 1 0> 0.119 191.6
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.122 281.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.125 295.0
Si (mp-149) <1 0 0> <1 0 0> 0.126 147.5
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.139 331.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.140 73.8
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.152 295.0
MgO (mp-1265) <1 1 0> <0 0 1> 0.154 128.9
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.158 255.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.165 331.9
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.173 281.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.178 258.1
BaF2 (mp-1029) <1 1 0> <1 1 1> 0.181 329.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.184 221.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.184 209.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.188 147.5
SiC (mp-11714) <1 1 0> <0 0 1> 0.191 273.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.197 209.4
InAs (mp-20305) <1 1 0> <1 0 1> 0.202 161.0
InP (mp-20351) <1 1 0> <1 1 0> 0.210 255.5
TePb (mp-19717) <1 1 0> <0 0 1> 0.212 241.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.215 64.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
213 97 35 0 0 0
97 213 35 0 0 0
35 35 157 0 0 0
0 0 0 54 0 0
0 0 0 0 54 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
6 -2.6 -0.8 0 0 0
-2.6 6 -0.8 0 0 0
-0.8 -0.8 6.7 0 0 0
0 0 0 18.7 0 0
0 0 0 0 18.7 0
0 0 0 0 0 17.2
Shear Modulus GV
61 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
95 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
99 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2NaAs (mp-34127) 0.0099 0.000 3
Na2CdSn (mp-30492) 0.1226 0.000 3
Li2ZnSi (mp-571566) 0.1813 0.000 3
Na2MgPb (mp-1078372) 0.1457 0.000 3
Na2MgSn (mp-865625) 0.1713 0.000 3
CuGe3 (mp-1025440) 0.4181 0.308 2
TbH3 (mp-1079249) 0.4916 0.008 2
Mg3Au (mp-11251) 0.2274 0.216 2
LiAl (mp-1079240) 0.1565 0.087 2
NaTl (mp-1079298) 0.2391 0.062 2
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 Si Pt
Final Energy/Atom
-4.2892 eV
Corrected Energy
-34.3140 eV
Uncorrected energy = -34.3140 eV Corrected energy = -34.3140 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 68513
Submitted by
User remarks:
  • Magnesium platinum silicide (2/1/1)

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)