material

MgAsPt5

ID:

mp-865146

DOI:

10.17188/1310437


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
-0.489 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
15.64 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
P4/mmm [123]
Hall
-P 4 2
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.010 63.6
C (mp-66) <1 0 0> <0 0 1> 0.021 63.6
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.022 143.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.041 63.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.051 79.5
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.052 229.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.056 15.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.057 143.1
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.066 159.0
InP (mp-20351) <1 0 0> <0 0 1> 0.072 143.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.083 229.0
WS2 (mp-224) <1 0 1> <1 0 0> 0.086 229.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.089 63.6
TiO2 (mp-390) <1 1 0> <1 0 0> 0.100 314.8
GaAs (mp-2534) <1 1 1> <1 0 1> 0.107 229.2
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.109 229.0
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.116 229.2
Ge (mp-32) <1 1 1> <1 0 1> 0.124 229.2
SiC (mp-11714) <1 0 1> <1 0 0> 0.129 257.6
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.131 261.9
WS2 (mp-224) <1 0 0> <1 0 0> 0.141 229.0
CdS (mp-672) <1 0 1> <1 0 0> 0.145 229.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.147 190.8
ZnO (mp-2133) <1 0 0> <0 0 1> 0.149 174.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.157 121.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.174 143.1
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.197 343.4
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.198 286.2
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.200 229.2
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.208 131.0
C (mp-66) <1 1 0> <1 0 0> 0.210 143.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.222 121.4
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.224 131.0
CdS (mp-672) <0 0 1> <1 1 0> 0.235 121.4
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.258 347.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.261 229.0
CsI (mp-614603) <1 1 0> <1 0 1> 0.272 261.9
Ag (mp-124) <1 1 0> <1 0 1> 0.274 98.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.274 159.0
Au (mp-81) <1 1 0> <1 0 1> 0.280 98.2
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.288 131.0
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.290 238.5
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.309 294.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.312 254.4
Ni (mp-23) <1 1 1> <1 0 1> 0.326 294.7
SiC (mp-7631) <1 0 1> <1 1 0> 0.328 283.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.332 143.1
C (mp-66) <1 1 1> <1 1 0> 0.346 202.4
LaF3 (mp-905) <1 0 0> <1 1 0> 0.348 161.9
Mg (mp-153) <1 0 0> <1 0 0> 0.349 200.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
258 160 137 0 0 0
160 258 137 0 0 0
137 137 255 0 0 0
0 0 0 73 0 0
0 0 0 0 73 0
0 0 0 0 0 104
Compliance Tensor Sij (10-12Pa-1)
7 -3.3 -2 0 0 0
-3.3 7 -2 0 0 0
-2 -2 6 0 0 0
0 0 0 13.7 0 0
0 0 0 0 13.7 0
0 0 0 0 0 9.7
Shear Modulus GV
72 GPa
Bulk Modulus KV
182 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
182 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
182 GPa
Elastic Anisotropy
0.31
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 As Pt
Final Energy/Atom
-5.7071 eV
Corrected Energy
-39.9496 eV
-39.9496 eV = -39.9496 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)