material

MnNiGe

ID:

mp-21090

DOI:

10.17188/1196367


Tags: Germanium manganese nickel (1/1/1) Nickel manganese germanide (1/1/1) - HT

Material Details

Final Magnetic Moment
5.899 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
-0.226 eV

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

Energy Above Hull / Atom
0.035 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
8.07 g/cm3

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

Decomposes To
MnNiGe
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.000 101.4
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.000 130.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.001 58.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.002 58.0
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.008 286.5
ZnO (mp-2133) <1 1 0> <1 1 1> 0.015 120.6
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.022 217.4
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.023 108.2
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.025 43.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.025 188.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.031 275.3
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.035 312.5
Ge (mp-32) <1 1 1> <0 0 1> 0.041 58.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.041 86.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.043 304.3
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.045 299.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.051 304.3
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.052 286.5
WS2 (mp-224) <1 0 0> <1 0 1> 0.054 182.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.058 43.5
GaN (mp-804) <1 0 1> <1 0 0> 0.066 173.1
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.071 86.6
C (mp-66) <1 0 0> <0 0 1> 0.071 101.4
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.073 75.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.081 259.7
PbS (mp-21276) <1 0 0> <1 1 1> 0.086 321.5
MgO (mp-1265) <1 1 0> <1 1 1> 0.088 281.3
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.092 182.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.100 58.0
AlN (mp-661) <1 1 1> <1 0 0> 0.103 86.6
C (mp-48) <0 0 1> <0 0 1> 0.110 101.4
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.112 43.3
TePb (mp-19717) <1 1 0> <1 0 0> 0.112 303.0
Cu (mp-30) <1 1 1> <0 0 1> 0.113 275.3
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.115 286.5
SiC (mp-8062) <1 1 0> <0 0 1> 0.115 217.4
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.116 182.3
C (mp-66) <1 1 0> <0 0 1> 0.117 72.5
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.123 194.8
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.126 217.4
Al (mp-134) <1 1 0> <0 0 1> 0.126 115.9
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.129 149.9
CdSe (mp-2691) <1 1 0> <0 0 1> 0.131 217.4
Mg (mp-153) <1 1 0> <1 0 0> 0.132 86.6
InAs (mp-20305) <1 1 0> <0 0 1> 0.133 217.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.135 231.9
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.136 231.9
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.138 275.3
GaSb (mp-1156) <1 1 0> <0 0 1> 0.147 217.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.151 58.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
242 107 62 0 0 0
107 242 62 0 0 0
62 62 233 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
5.3 -2.1 -0.8 0 0 0
-2.1 5.3 -0.8 0 0 0
-0.8 -0.8 4.7 0 0 0
0 0 0 23.7 0 0
0 0 0 0 23.7 0
0 0 0 0 0 14.8
Shear Modulus GV
63 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
130 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
0.51
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Ni_pv Ge_d
Final Energy/Atom
-6.7455 eV
Corrected Energy
-40.4728 eV
-40.4728 eV = -40.4728 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41921
  • 637019
  • 637011
  • 637012
  • 637023

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)