material

MnCoGe

ID:

mp-20565

DOI:

10.17188/1195712


Tags: Cobalt germanium manganese (1/1/1)

Material Details

Final Magnetic Moment
0.023 μB

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

Magnetic Ordering
NM
Formation Energy / Atom
0.039 eV

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

Energy Above Hull / Atom
0.245 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
8.31 g/cm3

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

Decomposes To
Mn11Ge8 + CoGe2 + MnCo2Ge
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

Electronic Structure

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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.000 101.5
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
Mg (mp-153) <1 0 1> <1 0 0> 0.013 189.4
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.023 182.2
Cu (mp-30) <1 1 1> <1 1 0> 0.032 182.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.034 188.4
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.037 204.4
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.037 109.3
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.038 189.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.042 275.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.046 304.4
GaN (mp-804) <1 0 1> <1 0 0> 0.052 189.4
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.053 84.2
Ge (mp-32) <1 1 1> <0 0 1> 0.055 58.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.056 304.4
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.066 273.6
Mg (mp-153) <1 1 1> <1 1 1> 0.070 274.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.070 43.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.071 273.6
C (mp-66) <1 0 0> <0 0 1> 0.080 101.5
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.082 332.2
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.083 84.2
Ag (mp-124) <1 1 1> <1 0 0> 0.100 210.4
Au (mp-81) <1 1 1> <1 0 0> 0.109 210.4
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.110 153.3
SiC (mp-8062) <1 1 0> <0 0 1> 0.115 217.4
CdSe (mp-2691) <1 1 0> <0 0 1> 0.130 217.4
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.131 217.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.133 58.0
Al (mp-134) <1 1 0> <0 0 1> 0.137 116.0
InAs (mp-20305) <1 1 0> <0 0 1> 0.141 217.4
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.143 231.9
C (mp-48) <0 0 1> <0 0 1> 0.145 101.5
GaP (mp-2490) <1 0 0> <1 0 1> 0.145 153.3
GaSb (mp-1156) <1 1 0> <0 0 1> 0.150 217.4
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.150 218.7
SiC (mp-7631) <1 0 1> <1 0 1> 0.152 332.2
Te2W (mp-22693) <0 1 1> <1 1 1> 0.165 117.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.173 210.4
GaAs (mp-2534) <1 1 0> <0 0 1> 0.177 231.9
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.178 145.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.179 231.9
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.179 196.1
PbSe (mp-2201) <1 1 0> <0 0 1> 0.184 217.4
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.186 116.0
Te2W (mp-22693) <0 1 0> <1 1 0> 0.187 109.3
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.194 260.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.198 58.0
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.208 231.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
299 158 78 0 0 0
158 299 78 0 0 0
78 78 252 0 0 0
0 0 0 40 0 0
0 0 0 0 40 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
4.8 -2.3 -0.8 0 0 0
-2.3 4.8 -0.8 0 0 0
-0.8 -0.8 4.4 0 0 0
0 0 0 24.9 0 0
0 0 0 0 24.9 0
0 0 0 0 0 14.2
Shear Modulus GV
66 GPa
Bulk Modulus KV
164 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
159 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
0.82
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CrCoGe (mp-10394) 0.0743 0.136 3
CoNiSn (mp-20237) 0.0862 0.161 3
CoNiSb (mp-1025009) 0.0633 0.216 3
TiGaPt (mp-22662) 0.0493 0.000 3
MnAlPt (mp-10892) 0.0165 0.422 3
La2In (mp-20760) 0.0275 0.010 2
ThRh2 (mp-568337) 0.0165 0.000 2
Fe2Ge (mp-568258) 0.0265 0.351 2
Sc2Al (mp-1077771) 0.0147 0.000 2
Sc2Al (mp-11220) 0.0028 0.000 2
Ti (mp-72) 0.1270 0.000 1
Li (mp-1063005) 0.4352 0.019 1
Hf (mp-1009460) 0.1377 0.045 1
Hg (mp-10861) 0.4097 0.003 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 Co Ge_d
Final Energy/Atom
-6.9232 eV
Corrected Energy
-41.5394 eV
-41.5394 eV = -41.5394 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 623495
Submitted by
User remarks:
  • Cobalt germanium manganese (1/1/1)

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)