material

MnGePd

ID:

mp-610972

DOI:

10.17188/1277690


Tags: Manganese palladium germanide Palladium manganese germanide (1/1/1)

Material Details

Final Magnetic Moment
9.706 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Ferri
Formation Energy / Atom
-0.294 eV

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

Energy Above Hull / Atom
0.040 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
8.46 g/cm3

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

Decomposes To
Mn3Ge + GePd2 + GePd
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
P62m [189]
Hall
P 6 2
Point Group
6m2
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]
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.002 115.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.003 154.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.005 115.8
C (mp-66) <1 1 1> <0 0 1> 0.007 154.4
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.011 309.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.012 193.1
TeO2 (mp-2125) <1 0 0> <1 1 1> 0.020 282.5
GaN (mp-804) <0 0 1> <0 0 1> 0.021 115.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.024 154.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.026 270.3
Si (mp-149) <1 1 1> <0 0 1> 0.028 154.4
Mg (mp-153) <1 1 0> <1 0 1> 0.031 317.5
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.032 165.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.034 38.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.034 38.6
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.045 142.9
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.047 193.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.052 270.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.055 262.0
BN (mp-984) <0 0 1> <0 0 1> 0.057 38.6
InAs (mp-20305) <1 1 0> <1 0 0> 0.058 214.3
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.060 282.5
InSb (mp-20012) <1 0 0> <1 0 0> 0.064 262.0
Ni (mp-23) <1 0 0> <1 1 0> 0.067 123.7
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.072 214.3
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.073 285.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.078 262.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.079 115.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.079 115.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.080 270.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.085 154.4
GaAs (mp-2534) <1 1 1> <1 0 0> 0.086 285.8
PbS (mp-21276) <1 0 0> <1 0 1> 0.091 181.5
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.091 226.8
C (mp-48) <0 0 1> <1 1 1> 0.092 169.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.102 270.3
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.103 285.8
C (mp-66) <1 1 0> <1 0 0> 0.103 71.4
SiC (mp-8062) <1 1 0> <1 0 0> 0.115 214.3
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.116 282.5
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.116 119.1
ZnO (mp-2133) <0 0 1> <1 0 1> 0.117 226.8
TiO2 (mp-390) <1 1 1> <1 0 0> 0.119 214.3
Ag (mp-124) <1 0 0> <1 1 0> 0.120 206.2
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.124 339.0
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.126 214.3
Ge (mp-32) <1 1 1> <1 0 0> 0.127 285.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.129 193.1
SiC (mp-11714) <1 1 0> <1 0 0> 0.130 214.3
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.134 190.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
174 125 113 0 0 0
125 174 113 0 0 0
113 113 129 0 -0 0
0 0 0 66 0 0
0 0 -0 0 66 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
15 -5.3 -8.5 0 0 0
-5.3 15 -8.5 0 0 0
-8.5 -8.5 22.7 0 0 0
0 0 0 15.2 0 0
0 0 0 0 15.2 0
0 0 0 0 0 40.7
Shear Modulus GV
40 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
1.85
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Ge_d Pd
Final Energy/Atom
-6.6127 eV
Corrected Energy
-59.5144 eV
-59.5144 eV = -59.5144 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 637059
  • 41156

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)