material

Mg3Pd

ID:

mp-18712

DOI:

10.17188/1193362


Tags: Trimagnesium palladium

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
Unknown
Formation Energy / Atom
-0.439 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
3.79 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
P63cm [185]
Hall
P 6c 2
Point Group
6mm
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%)

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]
TePb (mp-19717) <1 1 1> <0 0 1> 0.000 224.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 224.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 224.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.001 56.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.004 168.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.004 168.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.010 280.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.010 67.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.011 224.0
Mg (mp-153) <0 0 1> <0 0 1> 0.023 168.0
GaN (mp-804) <0 0 1> <1 0 0> 0.025 135.3
BN (mp-984) <0 0 1> <0 0 1> 0.031 168.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.037 336.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.041 336.1
PbS (mp-21276) <1 1 0> <1 0 0> 0.041 202.9
AlN (mp-661) <1 0 0> <1 0 0> 0.052 202.9
BN (mp-984) <1 0 1> <0 0 1> 0.064 224.0
Ni (mp-23) <1 1 0> <0 0 1> 0.069 280.1
Al (mp-134) <1 0 0> <1 0 1> 0.074 263.5
MgO (mp-1265) <1 1 0> <1 0 0> 0.075 202.9
InP (mp-20351) <1 1 0> <1 0 0> 0.078 202.9
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.087 234.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.088 224.0
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.095 202.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.106 168.0
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.107 263.5
Al (mp-134) <1 1 0> <0 0 1> 0.113 280.1
SiC (mp-11714) <1 1 0> <1 0 0> 0.120 270.6
ZnO (mp-2133) <1 1 0> <1 0 0> 0.124 270.6
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.126 202.9
C (mp-66) <1 1 0> <1 0 0> 0.127 270.6
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.136 234.3
NaCl (mp-22862) <1 1 0> <1 0 0> 0.139 135.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.148 224.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.155 224.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.157 280.1
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.158 135.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.161 224.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.163 56.0
WS2 (mp-224) <1 0 0> <0 0 1> 0.164 224.0
CdS (mp-672) <1 0 0> <1 1 0> 0.165 117.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.177 224.0
WS2 (mp-224) <1 1 0> <1 1 0> 0.191 234.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.193 168.0
AlN (mp-661) <1 0 1> <1 0 0> 0.197 270.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.213 56.0
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.213 135.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.217 280.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.226 224.0
CdS (mp-672) <1 0 1> <0 0 1> 0.239 224.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
92 46 41 0 0 0
46 92 41 -0 0 0
41 41 93 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
15.7 -5.8 -4.4 0 0 0
-5.8 15.7 -4.4 0 0 0
-4.4 -4.4 14.6 0 0 0
0 0 0 62.6 0 0
0 0 0 0 62.6 0
0 0 0 0 0 43
Shear Modulus GV
21 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Pd
Final Energy/Atom
-2.9272 eV
Corrected Energy
-70.2531 eV
-70.2531 eV = -70.2531 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 409824

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)