material

MnAlPd2

ID:

mp-10891

DOI:

10.17188/1187432


Tags: Aluminium manganese palladium (1/1/2)

Material Details

Final Magnetic Moment
4.133 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
-0.594 eV

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

Energy Above Hull / Atom
0.032 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
8.27 g/cm3

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

Decomposes To
AlPd2 + Mn
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
Fm3m [225]
Hall
-F 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 ↑ ↓

  • 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]
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.000 66.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.000 38.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.001 54.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.001 66.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.001 344.6
C (mp-66) <1 1 0> <1 1 0> 0.001 54.1
C (mp-66) <1 1 1> <1 1 1> 0.001 66.3
CdS (mp-672) <0 0 1> <1 1 1> 0.002 198.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.002 38.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.003 38.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.003 54.1
InAs (mp-20305) <1 1 1> <1 1 1> 0.003 66.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.003 54.1
SiC (mp-7631) <1 1 0> <1 1 0> 0.004 162.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.005 306.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.006 191.4
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.017 191.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.021 306.3
Al (mp-134) <1 1 1> <1 1 1> 0.026 198.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.026 198.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.029 153.1
Mg (mp-153) <0 0 1> <1 0 0> 0.033 306.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.045 38.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.046 306.3
SiC (mp-8062) <1 1 1> <1 0 0> 0.049 268.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.050 54.1
CdSe (mp-2691) <1 1 1> <1 1 1> 0.052 66.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.057 191.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.064 268.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.064 306.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.065 306.3
AlN (mp-661) <0 0 1> <1 1 1> 0.067 265.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.067 153.1
GaN (mp-804) <1 1 1> <1 0 0> 0.069 153.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.070 38.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.071 268.0
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.073 198.9
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.074 344.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.075 162.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.078 198.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.078 54.1
GaSb (mp-1156) <1 1 1> <1 1 1> 0.081 66.3
C (mp-66) <1 0 0> <1 1 0> 0.085 270.7
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.091 191.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.093 66.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.098 153.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.099 114.9
GaN (mp-804) <1 1 0> <1 1 0> 0.104 324.9
Mg (mp-153) <1 1 1> <1 0 0> 0.108 153.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.109 38.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
153 136 136 0 0 0
136 153 136 0 0 0
136 136 153 0 0 0
0 0 0 77 0 0
0 0 0 0 77 0
0 0 0 0 0 77
Compliance Tensor Sij (10-12Pa-1)
40.6 -19.1 -19.1 0 0 0
-19.1 40.6 -19.1 0 0 0
-19.1 -19.1 40.6 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 13
Shear Modulus GV
50 GPa
Bulk Modulus KV
141 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
8.78
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Mn_pv Pd
Final Energy/Atom
-6.4071 eV
Corrected Energy
-25.6285 eV
-25.6285 eV = -25.6285 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57981

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)