material

MnGaNi2

ID:

mp-20228

DOI:

10.17188/1195363


Tags: Nickel manganese gallium (8/4/4) - austenite Gallium manganese nickel (1/1/2) Nickel manganese gallium (2/1/1) - martensitic

Material Details

Final Magnetic Moment
4.072 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
-0.287 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
0.000 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]
MgF2 (mp-1249) <1 1 1> <1 0 0> -0.064 301.2
TiO2 (mp-2657) <1 1 0> <1 0 0> -0.055 234.3
C (mp-48) <0 0 1> <1 0 0> -0.004 334.7
BN (mp-984) <0 0 1> <1 0 0> -0.002 267.7
TbScO3 (mp-31119) <1 0 1> <1 0 0> -0.000 167.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.001 58.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.001 334.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.002 58.0
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.002 267.7
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.004 66.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.004 94.7
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.004 167.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.005 94.7
SiC (mp-8062) <1 1 1> <1 1 1> 0.006 231.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.007 33.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.009 47.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.009 167.3
AlN (mp-661) <1 1 1> <1 0 0> 0.011 200.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.013 267.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.016 301.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.016 142.0
Si (mp-149) <1 0 0> <1 0 0> 0.016 267.7
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.022 234.3
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.022 167.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.023 94.7
C (mp-66) <1 0 0> <1 0 0> 0.031 167.3
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.032 133.9
Ge (mp-32) <1 0 0> <1 0 0> 0.034 33.5
GaSe (mp-1943) <0 0 1> <1 1 0> 0.035 189.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.036 133.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.038 284.0
Ge (mp-32) <1 1 0> <1 1 0> 0.040 47.3
BN (mp-984) <1 1 1> <1 1 0> 0.041 236.7
Ge (mp-32) <1 1 1> <1 1 1> 0.042 58.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.058 173.9
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.059 167.3
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.064 142.0
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.065 133.9
Al (mp-134) <1 1 1> <1 0 0> 0.077 167.3
AlN (mp-661) <1 1 0> <1 0 0> 0.081 301.2
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.082 142.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.083 33.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.098 267.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.098 47.3
GaAs (mp-2534) <1 1 1> <1 1 1> 0.103 58.0
LiF (mp-1138) <1 1 1> <1 0 0> 0.105 234.3
AlN (mp-661) <0 0 1> <1 1 1> 0.119 231.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.124 33.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.125 301.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.132 189.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
141 157 157 0 0 0
157 141 157 0 0 0
157 157 141 0 0 0
0 0 0 107 0 0
0 0 0 0 107 0
0 0 0 0 0 107
Compliance Tensor Sij (10-12Pa-1)
-39.5 20.9 20.9 0 0 0
20.9 -39.5 20.9 0 0 0
20.9 20.9 -39.5 0 0 0
0 0 0 9.3 0 0
0 0 0 0 9.3 0
0 0 0 0 0 9.3
Shear Modulus GV
61 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
-23 GPa
Bulk Modulus KR
152 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
-18.06
Poisson's Ratio
0.44

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Ni_pv Ga_d
Final Energy/Atom
-6.2236 eV
Corrected Energy
-24.8944 eV
-24.8944 eV = -24.8944 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 155336
  • 657180
  • 167566
  • 634648
  • 103803
  • 103804
  • 634653
  • 634654

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)