material

MgPd5

ID:

mp-976976

DOI:

10.17188/1315478


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
-0.342 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
9.86 g/cm3

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

Decomposes To
Stable
Band Gap
0.033 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
R32 [155]
Hall
R 3 2"
Point Group
32
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 142.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.000 264.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 264.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.002 264.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.003 183.4
C (mp-48) <0 0 1> <0 0 1> 0.003 142.6
C (mp-66) <1 1 1> <0 0 1> 0.006 264.9
CdS (mp-672) <0 0 1> <0 0 1> 0.007 61.1
InP (mp-20351) <1 1 0> <1 0 0> 0.012 200.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.014 142.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.015 61.1
Mg (mp-153) <0 0 1> <0 0 1> 0.023 61.1
InP (mp-20351) <1 1 1> <0 0 1> 0.024 61.1
Cu (mp-30) <1 0 0> <1 0 1> 0.027 209.9
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.032 140.0
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.033 279.9
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.035 209.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.035 183.4
LaF3 (mp-905) <1 1 0> <1 0 1> 0.036 279.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.036 183.4
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.042 279.9
CdS (mp-672) <1 1 1> <1 0 1> 0.052 209.9
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.064 209.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.066 163.0
CdS (mp-672) <1 0 0> <1 1 0> 0.069 116.0
CdS (mp-672) <1 1 0> <1 0 0> 0.069 200.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.072 101.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.075 264.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.075 61.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.076 61.1
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.081 231.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.081 183.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.101 264.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.109 264.9
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.112 305.6
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.119 264.9
GaTe (mp-542812) <0 0 1> <0 0 1> 0.121 305.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.125 366.7
MgO (mp-1265) <1 1 0> <0 0 1> 0.127 101.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.162 264.9
AlN (mp-661) <1 0 1> <0 0 1> 0.162 264.9
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.162 133.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.166 366.7
PbS (mp-21276) <1 1 0> <1 0 0> 0.178 200.9
ZnO (mp-2133) <1 1 0> <1 0 0> 0.215 267.8
C (mp-48) <1 1 0> <0 0 1> 0.216 264.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.237 142.6
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.241 224.1
BN (mp-984) <1 1 0> <0 0 1> 0.248 264.9
CdS (mp-672) <1 0 1> <0 0 1> 0.248 264.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
209 118 94 0 0 0
118 209 94 -0 0 0
94 94 223 -0 0 0
0 -0 -0 25 0 0
0 0 0 0 25 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
7.5 -3.5 -1.7 -0.1 0 0
-3.5 7.5 -1.7 0.1 0 0
-1.7 -1.7 5.9 0 0 0
-0.1 0.1 0 39.9 0 0
0 0 0 0 39.9 -0.2
0 0 0 0 -0.2 22.1
Shear Modulus GV
41 GPa
Bulk Modulus KV
139 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
139 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
0.75
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Pd
Final Energy/Atom
-4.9182 eV
Corrected Energy
-29.5090 eV
-29.5090 eV = -29.5090 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)