material

MgSbPd

ID:

mp-10183

DOI:

10.17188/1186710


Tags: Magnesium palladium antimonide (1/1/1)

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
-0.632 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
6.54 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
Ag (mp-124) <1 1 1> <1 1 1> 0.000 209.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.001 171.3
GaP (mp-2490) <1 1 1> <1 1 1> 0.001 209.7
C (mp-66) <1 1 0> <1 1 0> 0.004 342.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.006 161.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.012 322.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.016 171.3
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.016 209.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.018 282.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.018 282.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.020 171.3
Au (mp-81) <1 1 1> <1 1 1> 0.021 209.7
Te2W (mp-22693) <1 0 1> <1 0 0> 0.022 201.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.024 80.7
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.024 279.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.026 322.9
GaN (mp-804) <0 0 1> <1 1 1> 0.029 279.7
Mg (mp-153) <0 0 1> <1 0 0> 0.036 282.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.037 342.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.038 80.7
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.038 322.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.040 69.9
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.040 228.3
Ni (mp-23) <1 0 0> <1 0 0> 0.049 161.5
Ni (mp-23) <1 1 1> <1 1 1> 0.051 279.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.056 322.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.058 161.5
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.058 279.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.060 228.3
MgO (mp-1265) <1 1 1> <1 1 1> 0.060 279.7
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.063 209.7
Al (mp-134) <1 0 0> <1 0 0> 0.063 80.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.071 228.3
InP (mp-20351) <1 0 0> <1 0 0> 0.072 322.9
LaF3 (mp-905) <0 0 1> <1 1 0> 0.078 228.3
Si (mp-149) <1 1 0> <1 1 0> 0.089 171.3
Si (mp-149) <1 1 1> <1 1 1> 0.090 209.7
C (mp-48) <1 0 1> <1 1 0> 0.090 342.5
Cu (mp-30) <1 0 0> <1 0 0> 0.093 322.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.096 171.3
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.097 209.7
C (mp-66) <1 0 0> <1 0 0> 0.100 201.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.104 40.4
CdS (mp-672) <0 0 1> <1 1 0> 0.106 228.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.107 57.1
KCl (mp-23193) <1 1 1> <1 1 1> 0.108 69.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.116 69.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.118 342.5
AlN (mp-661) <0 0 1> <1 1 0> 0.122 171.3
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.128 279.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
112 65 65 0 0 0
65 112 65 0 0 0
65 65 112 0 0 0
0 0 0 33 0 0
0 0 0 0 33 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
15.7 -5.8 -5.8 0 0 0
-5.8 15.7 -5.8 0 0 0
-5.8 -5.8 15.7 0 0 0
0 0 0 29.9 0 0
0 0 0 0 29.9 0
0 0 0 0 0 29.9
Shear Modulus GV
29 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
81 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
81 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Pd Sb
Final Energy/Atom
-4.2627 eV
Corrected Energy
-12.7880 eV
-12.7880 eV = -12.7880 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44825

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)