material

Mg5Pd2

ID:

mp-2406

DOI:

10.17188/1199886


Tags: Palladium magnesium (2/5) Magnesium palladium (5/2)

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
-0.491 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
4.10 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
AlN (mp-661) <0 0 1> <0 0 1> 0.000 263.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.001 197.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.001 197.2
BN (mp-984) <0 0 1> <0 0 1> 0.002 65.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.003 65.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.003 197.2
Al (mp-134) <1 1 1> <0 0 1> 0.003 197.2
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.005 215.2
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.006 248.5
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.006 143.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.007 65.7
InAs (mp-20305) <1 1 0> <1 0 0> 0.009 215.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.013 215.2
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.015 286.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.018 65.7
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.024 263.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.024 65.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.025 263.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.029 197.2
SiC (mp-8062) <1 1 0> <1 0 0> 0.030 215.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.031 65.7
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.036 263.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.039 215.2
Mg (mp-153) <0 0 1> <1 0 0> 0.039 286.9
C (mp-66) <1 1 1> <0 0 1> 0.040 65.7
CdS (mp-672) <0 0 1> <0 0 1> 0.041 197.2
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.041 263.0
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.049 286.9
GaN (mp-804) <1 0 1> <1 0 0> 0.053 286.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.055 263.0
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.059 248.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.066 286.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.067 248.5
Ni (mp-23) <1 1 0> <0 0 1> 0.072 263.0
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.073 286.9
CdSe (mp-2691) <1 1 0> <1 0 0> 0.091 215.2
Mg (mp-153) <1 0 1> <1 0 0> 0.097 286.9
Mg (mp-153) <1 0 0> <1 0 0> 0.099 286.9
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.103 215.2
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.103 215.2
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.106 248.5
C (mp-48) <1 0 0> <1 0 0> 0.108 215.2
Cu (mp-30) <1 1 1> <1 0 1> 0.113 291.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.116 65.7
GaSb (mp-1156) <1 1 0> <1 0 0> 0.118 215.2
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.119 286.9
AlN (mp-661) <1 1 0> <1 1 0> 0.121 248.5
Ge (mp-32) <1 1 0> <1 0 0> 0.139 143.5
Te2W (mp-22693) <0 1 1> <1 0 0> 0.144 286.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.146 65.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
88 47 46 0 -0 -0
47 88 46 -0 0 -0
46 46 103 0 0 -0
0 -0 0 28 -0 0
-0 0 0 -0 28 -0
-0 -0 -0 0 -0 21
Compliance Tensor Sij (10-12Pa-1)
17.4 -6.7 -4.9 0 0 0
-6.7 17.4 -4.9 0 0 0
-4.9 -4.9 14.1 0 0 0
0 0 0 35.4 0 0
0 0 0 0 35.4 0
0 0 0 0 0 48.2
Shear Modulus GV
25 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
62 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.33

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
-3.1072 eV
Corrected Energy
-87.0006 eV
-87.0006 eV = -87.0006 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 246978
  • 413554
  • 104850
  • 150567

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)