material

MgPd2

ID:

mp-12741

DOI:

10.17188/1189156


Tags: Magnesium palladium (1/2)

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
-0.615 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
8.30 g/cm3

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

Decomposes To
Stable
Band Gap
0.006 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic
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%)

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]
Al (mp-134) <1 1 0> <0 1 1> 0.002 207.2
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.003 207.2
Mg (mp-153) <1 1 0> <0 0 1> 0.003 115.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.008 284.2
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.019 203.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.021 271.7
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.037 170.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.055 90.6
Bi2Se3 (mp-541837) <1 0 0> <0 1 1> 0.059 124.3
GaN (mp-804) <1 1 0> <0 0 1> 0.064 115.9
LaF3 (mp-905) <1 1 1> <0 0 1> 0.067 208.6
Au (mp-81) <1 1 0> <0 1 1> 0.068 124.3
Bi2Se3 (mp-541837) <1 0 1> <0 0 1> 0.068 254.9
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.071 162.2
InP (mp-20351) <1 1 1> <0 0 1> 0.073 185.4
Cu (mp-30) <1 1 0> <0 1 0> 0.073 240.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.080 90.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.085 162.2
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.085 162.2
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.090 240.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.098 185.4
Mg (mp-153) <0 0 1> <0 0 1> 0.098 69.5
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.098 274.9
Si (mp-149) <1 0 0> <1 0 0> 0.101 90.6
ZnO (mp-2133) <1 0 0> <0 1 1> 0.101 207.2
SiC (mp-11714) <1 1 1> <0 1 1> 0.102 165.8
GaN (mp-804) <1 1 1> <0 0 1> 0.102 92.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.105 45.3
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.105 50.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.106 90.6
AlN (mp-661) <1 0 0> <0 1 1> 0.110 124.3
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.114 231.7
LiF (mp-1138) <1 1 1> <0 1 1> 0.115 290.1
Ni (mp-23) <1 0 0> <1 1 0> 0.120 170.5
GaN (mp-804) <1 0 1> <0 0 1> 0.122 208.6
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.129 162.2
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.135 170.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.136 226.4
Ag (mp-124) <1 0 0> <0 1 0> 0.137 34.4
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.143 184.1
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.145 254.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.147 181.1
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.148 171.8
Ag (mp-124) <1 1 0> <0 1 1> 0.150 124.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.153 226.4
Cu (mp-30) <1 0 0> <0 1 1> 0.155 290.1
CdS (mp-672) <0 0 1> <0 1 1> 0.160 124.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.163 69.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.164 69.5
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.165 331.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
204 54 89 0 0 0
54 179 105 0 0 0
89 105 156 0 0 0
0 0 0 61 0 0
0 0 0 0 56 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
6.6 0.4 -4 0 0 0
0.4 9.3 -6.4 0 0 0
-4 -6.4 13 0 0 0
0 0 0 16.4 0 0
0 0 0 0 17.8 0
0 0 0 0 0 50.1
Shear Modulus GV
47 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
1.37
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Pd
Final Energy/Atom
-4.5945 eV
Corrected Energy
-55.1335 eV
-55.1335 eV = -55.1335 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150227

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)