material

MgNiSb

ID:

mp-15778

DOI:

10.17188/1191364


Tags: Magnesium nickel 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
-0.410 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
6.04 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]
Au (mp-81) <1 0 0> <1 0 0> 0.001 296.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.003 256.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.003 296.1
Ni (mp-23) <1 1 0> <1 1 0> 0.004 52.3
Ni (mp-23) <1 1 1> <1 1 1> 0.004 64.1
C (mp-66) <1 0 0> <1 0 0> 0.004 333.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.005 256.4
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.008 192.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.015 296.1
Ag (mp-124) <1 0 0> <1 0 0> 0.022 296.1
AlN (mp-661) <0 0 1> <1 0 0> 0.029 296.1
Al (mp-134) <1 1 0> <1 1 0> 0.040 209.4
Al (mp-134) <1 0 0> <1 0 0> 0.040 148.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.051 256.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.051 157.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.051 256.4
Ge (mp-32) <1 0 0> <1 0 0> 0.052 296.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.054 148.0
Si (mp-149) <1 0 0> <1 0 0> 0.059 148.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.088 209.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.088 148.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.090 222.1
LaF3 (mp-905) <1 0 0> <1 1 1> 0.091 320.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.094 209.4
GaN (mp-804) <1 0 0> <1 0 0> 0.097 185.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.104 296.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.105 157.0
ZnO (mp-2133) <0 0 1> <1 1 0> 0.107 261.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.109 209.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.109 148.0
LiF (mp-1138) <1 1 1> <1 1 1> 0.109 256.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.109 256.4
Ni (mp-23) <1 0 0> <1 1 0> 0.115 261.7
BN (mp-984) <0 0 1> <1 0 0> 0.123 259.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.137 296.1
Mg (mp-153) <1 1 0> <1 1 0> 0.138 314.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.152 259.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.154 104.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.155 74.0
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.159 256.4
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.175 209.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.184 333.1
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.186 333.1
Mg (mp-153) <1 0 0> <1 0 0> 0.190 185.1
Cu (mp-30) <1 0 0> <1 0 0> 0.199 333.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.205 222.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.211 185.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.218 259.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.240 185.1
SiC (mp-7631) <1 0 0> <1 0 0> 0.244 185.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
141 58 58 0 0 0
58 141 58 0 0 0
58 58 141 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
9.3 -2.7 -2.7 0 0 0
-2.7 9.3 -2.7 0 0 0
-2.7 -2.7 9.3 0 0 0
0 0 0 23.8 0 0
0 0 0 0 23.8 0
0 0 0 0 0 23.8
Shear Modulus GV
42 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ni_pv Sb
Final Energy/Atom
-4.2421 eV
Corrected Energy
-12.7264 eV
-12.7264 eV = -12.7264 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44925

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)