material

MnGaNi2

ID:

mp-601285

DOI:

10.17188/1277323


Tags: Nickel manganese gallium (2/1/1)

Material Details

Final Magnetic Moment
3.975 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-0.295 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
8.28 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 153292 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Line
* Semimetal
Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
GaAs (mp-2534) <1 0 0> <0 0 1> 0.002 132.5
Ge (mp-32) <1 0 0> <0 0 1> 0.004 132.5
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.008 71.6
GaSe (mp-1943) <0 0 1> <1 0 0> 0.011 25.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.013 132.5
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.016 107.4
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.018 309.2
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.019 250.3
AlN (mp-661) <0 0 1> <0 0 1> 0.022 162.0
PbSe (mp-2201) <1 1 1> <1 0 0> 0.023 202.5
Cu (mp-30) <1 0 0> <1 0 1> 0.026 117.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.027 132.5
CdS (mp-672) <1 0 0> <1 1 0> 0.029 143.2
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.030 151.8
C (mp-48) <1 0 1> <0 0 1> 0.035 220.9
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.036 132.5
SiC (mp-7631) <1 0 0> <1 0 1> 0.036 234.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.037 177.2
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.038 179.0
GaSb (mp-1156) <1 1 1> <1 0 0> 0.044 202.5
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.048 220.9
BN (mp-984) <0 0 1> <1 0 0> 0.048 75.9
AlN (mp-661) <1 0 1> <1 0 0> 0.049 303.7
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.049 107.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.054 177.2
GaSe (mp-1943) <1 0 1> <1 0 0> 0.061 278.4
CdSe (mp-2691) <1 1 1> <1 0 0> 0.066 202.5
InSb (mp-20012) <1 0 0> <1 0 0> 0.066 177.2
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.068 147.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.072 75.9
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.072 73.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.073 75.9
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.076 279.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.078 177.2
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.082 234.2
Te2W (mp-22693) <1 0 0> <1 0 1> 0.082 292.8
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.086 250.3
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.101 220.9
BN (mp-984) <1 0 0> <1 0 1> 0.103 58.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.109 220.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.111 73.6
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.112 154.8
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.113 177.2
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.117 323.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.117 75.9
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.117 294.5
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.120 202.5
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.132 143.2
AlN (mp-661) <1 1 0> <1 1 0> 0.134 107.4
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.134 250.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
212 111 145 0 0 0
111 212 145 0 0 0
145 145 198 0 0 0
0 0 0 100 0 0
0 0 0 0 100 0
0 0 0 0 0 94
Compliance Tensor Sij (10-12Pa-1)
9.5 -0.5 -6.6 0 0 0
-0.5 9.5 -6.6 0 0 0
-6.6 -6.6 14.7 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 10.6
Shear Modulus GV
74 GPa
Bulk Modulus KV
158 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
157 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
158 GPa
Elastic Anisotropy
1.90
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GaCuPt2 (mp-644280) 0.3189 0.000 3
MnSbRh2 (mp-571163) 0.2229 0.046 3
FeSnRh2 (mp-1018062) 0.1089 0.000 3
CoSnRh2 (mp-1018085) 0.1959 0.060 3
AlCuPt2 (mp-12550) 0.2462 0.000 3
AcF3 (mp-985278) 0.0075 0.000 2
LaF3 (mp-323) 0.0070 0.172 2
ZnNi (mp-429) 0.1019 0.000 2
ErTl (mp-1054) 0.0177 0.000 2
MgSb (mp-1094668) 0.0037 0.168 2
Hg (mp-569360) 0.7451 0.001 1
W (mp-1065340) 0.6690 0.491 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Ga_d Ni_pv
Final Energy/Atom
-6.2328 eV
Corrected Energy
-24.9313 eV
-24.9313 eV = -24.9313 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 153292
Submitted by
User remarks:
  • Nickel manganese gallium (2/1/1)

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)