material

MgPd5

ID:

mp-977059

DOI:

10.17188/1315495


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
-0.341 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.001 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
9.83 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
MgPd5
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
P62m [189]
Hall
P 6 2
Point Group
6m2
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InP (mp-20351) <1 1 1> <0 0 1> 0.001 61.5
Mg (mp-153) <0 0 1> <0 0 1> 0.001 61.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.008 266.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.008 61.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.008 143.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.008 61.5
CdS (mp-672) <0 0 1> <0 0 1> 0.010 61.5
C (mp-66) <1 1 1> <0 0 1> 0.011 266.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.017 184.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.019 266.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.021 266.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.022 218.7
CdS (mp-672) <1 0 1> <1 1 1> 0.026 131.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.027 266.6
CdS (mp-672) <1 0 0> <1 1 0> 0.034 115.9
CdS (mp-672) <1 1 0> <1 0 0> 0.034 200.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.036 143.5
InAs (mp-20305) <1 1 1> <0 0 1> 0.038 266.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.047 266.6
C (mp-48) <0 0 1> <0 0 1> 0.055 143.5
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.057 218.7
TeO2 (mp-2125) <0 1 1> <1 1 1> 0.058 306.1
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.059 333.3
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.063 184.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.067 193.1
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.070 242.4
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.073 131.2
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.078 218.7
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.086 212.1
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.087 212.1
MgO (mp-1265) <1 1 0> <0 0 1> 0.090 102.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.092 61.5
BN (mp-984) <1 1 1> <1 1 0> 0.099 270.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.100 143.5
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.102 174.9
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.115 333.3
Te2W (mp-22693) <0 1 1> <1 1 1> 0.115 174.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.120 174.9
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.120 306.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.124 174.9
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.126 303.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.127 245.3
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.127 225.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.131 334.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.136 184.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.137 334.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.137 184.6
Ge (mp-32) <1 0 0> <0 0 1> 0.144 369.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.144 267.6
TePb (mp-19717) <1 1 1> <1 0 0> 0.148 223.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
206 119 102 0 0 0
119 206 102 0 0 0
102 102 222 -0 -0 0
0 0 -0 39 0 -0
0 0 -0 0 39 -0
0 0 0 0 -0 44
Compliance Tensor Sij (10-12Pa-1)
7.9 -3.6 -2 0 0 0
-3.6 7.9 -2 0 0 0
-2 -2 6.3 0 0 0
0 0 0 25.5 0 0
0 0 0 0 25.5 0
0 0 0 0 0 22.9
Shear Modulus GV
45 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
142 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
80
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Pd
Final Energy/Atom
-4.9174 eV
Corrected Energy
-29.5045 eV
-29.5045 eV = -29.5045 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)