material

MgPd3
ID:

mp-7753
DOI:

10.17188/1282138

Tags: High pressure experimental phase Magnesium palladium (1/3) - beta

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
-0.480 eV

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

Energy Above Hull / Atom
0.009 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
9.08 g/cm3

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

Decomposes To
MgPd3
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
Pm3m [221]
Hall
-P 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 ↑ ↓

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]
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.001 79.0
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.003 158.1
InP (mp-20351) <1 0 0> <1 0 0> 0.004 142.3
InP (mp-20351) <1 1 0> <1 1 0> 0.004 201.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.007 63.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.012 268.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.026 63.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.029 189.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.030 245.9
AlN (mp-661) <0 0 1> <1 1 1> 0.030 109.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.032 67.1
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.039 191.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.040 245.9
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.042 328.6
CdS (mp-672) <1 0 0> <1 1 0> 0.059 201.2
CdS (mp-672) <1 1 0> <1 1 0> 0.065 201.2
C (mp-66) <1 0 0> <1 0 0> 0.077 63.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.083 252.9
Te2W (mp-22693) <0 1 0> <1 1 0> 0.087 268.3
C (mp-48) <0 0 1> <1 1 1> 0.093 109.5
Cu (mp-30) <1 1 0> <1 1 0> 0.096 201.2
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.101 357.7
C (mp-66) <1 1 0> <1 1 0> 0.112 201.2
BN (mp-984) <1 0 1> <1 1 0> 0.119 178.8
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.123 268.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.124 15.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.125 142.3
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.128 158.1
GaP (mp-2490) <1 1 1> <1 0 0> 0.132 158.1
TiO2 (mp-390) <1 0 1> <1 1 0> 0.133 357.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.135 201.2
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.142 284.5
ZnO (mp-2133) <1 0 0> <1 1 0> 0.155 156.5
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.158 134.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.160 63.2
GaAs (mp-2534) <1 1 1> <1 0 0> 0.165 284.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.170 63.2
BN (mp-984) <1 1 0> <1 0 0> 0.185 332.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.186 109.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.191 44.7
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.197 44.7
WS2 (mp-224) <1 1 0> <1 1 0> 0.198 156.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.199 89.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.200 109.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.206 205.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.207 134.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.207 201.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.214 237.1
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.221 164.3
TiO2 (mp-390) <1 0 0> <1 1 1> 0.222 109.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
163 128 128 0 0 0
128 163 128 0 0 0
128 128 163 0 0 0
0 0 0 63 0 0
0 0 0 0 63 0
0 0 0 0 0 63
Compliance Tensor Sij (10-12Pa-1)
19.7 -8.7 -8.7 0 0 0
-8.7 19.7 -8.7 0 0 0
-8.7 -8.7 19.7 0 0 0
0 0 0 15.9 0 0
0 0 0 0 15.9 0
0 0 0 0 0 15.9
Shear Modulus GV
45 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
140 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
140 GPa
Elastic Anisotropy
2.22
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.194 3
GaFeNi2 (mp-1065359) 0.0412 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.030 4
CrFeCoNi (mp-1012640) 0.3608 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
InAg3 (mp-30343) 0.0000 0.000 2
TmGa3 (mp-1603) 0.0000 0.000 2
ScIr3 (mp-12593) 0.0000 0.000 2
PrPb3 (mp-20939) 0.0000 0.000 2
Co3W (mp-1064359) 0.0000 0.041 2
H2 (mp-634659) 0.0000 0.000 1
Sr (mp-76) 0.0000 0.000 1
Ni (mp-1056486) 0.0000 0.000 1
Cd (mp-1096861) 0.0000 0.014 1
Pd (mp-1056438) 0.0000 0.000 1
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 Pd
Final Energy/Atom
-4.7676 eV
Corrected Energy
-19.0705 eV
-19.0705 eV = -19.0705 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 153055
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium palladium (1/3) - beta

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)