material

MgAlPd2

ID:

mp-865152

DOI:

10.17188/1310450


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
-0.837 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
7.20 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
CdTe (mp-406) <1 0 0> <1 0 0> 0.001 351.2
Ni (mp-23) <1 1 0> <1 1 0> 0.001 331.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.002 195.1
Ag (mp-124) <1 0 0> <1 0 0> 0.002 156.1
Ag (mp-124) <1 1 0> <1 1 0> 0.002 220.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.003 351.2
LiF (mp-1138) <1 1 1> <1 1 1> 0.006 202.7
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.006 220.7
Au (mp-81) <1 0 0> <1 0 0> 0.007 156.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.007 312.2
Au (mp-81) <1 1 0> <1 1 0> 0.007 220.7
Au (mp-81) <1 1 1> <1 1 1> 0.008 270.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.011 202.7
Cu (mp-30) <1 1 0> <1 1 0> 0.020 55.2
Cu (mp-30) <1 1 1> <1 1 1> 0.021 67.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.024 39.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.026 55.2
PbSe (mp-2201) <1 1 1> <1 1 1> 0.027 67.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.029 156.1
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.030 202.7
Mg (mp-153) <0 0 1> <1 1 1> 0.030 270.3
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.034 67.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.035 67.6
AlN (mp-661) <0 0 1> <1 0 0> 0.035 273.1
GaN (mp-804) <0 0 1> <1 0 0> 0.036 312.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.039 117.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.040 165.5
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.040 270.3
Cu (mp-30) <1 0 0> <1 1 0> 0.041 275.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.044 331.1
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.046 234.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.047 39.0
ZnO (mp-2133) <1 0 1> <1 1 0> 0.048 275.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.051 55.2
GaSb (mp-1156) <1 1 1> <1 1 1> 0.053 67.6
Te2W (mp-22693) <1 0 0> <1 0 0> 0.053 195.1
SiC (mp-11714) <0 0 1> <1 1 0> 0.060 165.5
SiC (mp-7631) <0 0 1> <1 1 0> 0.063 165.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.068 312.2
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.070 156.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.070 39.0
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.075 270.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.077 55.2
CdSe (mp-2691) <1 1 1> <1 1 1> 0.079 67.6
Te2W (mp-22693) <0 0 1> <1 1 0> 0.080 110.4
Te2W (mp-22693) <0 1 0> <1 1 1> 0.080 270.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.083 270.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.084 39.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.084 270.3
ZnO (mp-2133) <1 1 1> <1 1 0> 0.086 220.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
142 113 113 0 0 0
113 142 113 0 0 0
113 113 142 0 0 0
0 0 0 65 0 0
0 0 0 0 65 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
24.3 -10.8 -10.8 0 0 0
-10.8 24.3 -10.8 0 0 0
-10.8 -10.8 24.3 0 0 0
0 0 0 15.5 0 0
0 0 0 0 15.5 0
0 0 0 0 0 15.5
Shear Modulus GV
45 GPa
Bulk Modulus KV
123 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
123 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
123 GPa
Elastic Anisotropy
3.32
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Al Pd
Final Energy/Atom
-4.7584 eV
Corrected Energy
-19.0338 eV
-19.0338 eV = -19.0338 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)