material

MnNiGe

ID:

mp-20007

DOI:

10.17188/1195183


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

Material Details

Final Magnetic Moment
11.978 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
-0.261 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
7.87 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.006 193.1
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.006 214.6
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.008 102.6
MgO (mp-1265) <1 1 0> <1 0 0> 0.015 128.7
C (mp-48) <1 1 1> <0 1 0> 0.016 338.9
MoS2 (mp-1434) <1 1 0> <0 1 0> 0.018 234.6
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.020 219.5
PbS (mp-21276) <1 1 1> <0 1 0> 0.021 312.8
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.037 44.2
CdS (mp-672) <1 1 1> <0 1 0> 0.041 52.1
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.043 287.6
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.046 150.6
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.054 274.3
Mg (mp-153) <0 0 1> <1 1 1> 0.057 219.5
NaCl (mp-22862) <1 1 1> <1 0 1> 0.058 337.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.065 219.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.066 219.5
NaCl (mp-22862) <1 1 0> <1 1 1> 0.076 274.3
LaF3 (mp-905) <0 0 1> <0 1 1> 0.085 136.8
Ni (mp-23) <1 1 0> <0 0 1> 0.085 154.8
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.085 182.5
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.087 286.7
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.090 154.8
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.090 274.3
AlN (mp-661) <1 1 0> <0 0 1> 0.095 243.3
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.099 243.3
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.100 193.1
PbS (mp-21276) <1 1 0> <0 0 1> 0.103 154.8
TePb (mp-19717) <1 0 0> <0 1 1> 0.108 170.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.123 243.3
Cu (mp-30) <1 1 0> <0 0 1> 0.124 110.6
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.125 221.2
InSb (mp-20012) <1 1 1> <0 1 1> 0.130 307.7
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.136 170.9
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.137 170.9
Al (mp-134) <1 1 0> <0 1 0> 0.138 182.5
CdTe (mp-406) <1 1 1> <0 1 1> 0.145 307.7
CdS (mp-672) <0 0 1> <0 1 1> 0.146 136.8
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.150 102.6
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.162 170.9
GaSe (mp-1943) <0 0 1> <1 0 1> 0.164 241.4
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.180 130.3
WS2 (mp-224) <1 0 0> <0 1 0> 0.183 312.8
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.190 193.1
LaAlO3 (mp-2920) <1 0 1> <0 1 1> 0.197 307.7
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.200 286.7
ZnO (mp-2133) <0 0 1> <0 1 1> 0.204 170.9
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.207 274.3
LaF3 (mp-905) <1 1 0> <0 1 1> 0.209 273.5
YAlO3 (mp-3792) <0 1 1> <0 1 1> 0.210 239.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
175 96 125 0 0 0
96 263 115 0 0 0
125 115 202 0 0 0
0 0 0 69 0 0
0 0 0 0 88 0
0 0 0 0 0 60
Compliance Tensor Sij (10-12Pa-1)
10.6 -1.3 -5.8 0 0 0
-1.3 5.2 -2.1 0 0 0
-5.8 -2.1 9.8 0 0 0
0 0 0 14.5 0 0
0 0 0 0 11.3 0
0 0 0 0 0 16.8
Shear Modulus GV
64 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
144 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Ni_pv Ge_d
Final Energy/Atom
-6.7806 eV
Corrected Energy
-81.3674 eV
-81.3674 eV = -81.3674 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41920
  • 637028
  • 637013
  • 637015
  • 637017
  • 41918
  • 41919

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)