material

MnCoGe

ID:

mp-21286

DOI:

10.17188/1196597


Tags: Manganese cobalt germanide (1/1/1) Cobalt manganese germanide

Material Details

Final Magnetic Moment
0.049 μB

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

Magnetic Ordering
FiM
Formation Energy / Atom
-0.202 eV

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

Energy Above Hull / Atom
0.003 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
7.95 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 52968 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC
* Topological insulator
No Linear Combination of Elementary Band Representations

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]
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.002 46.6
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.012 46.6
TiO2 (mp-390) <1 0 0> <0 0 1> 0.021 110.4
GaN (mp-804) <1 1 1> <1 1 0> 0.033 245.0
LiF (mp-1138) <1 1 1> <1 0 1> 0.040 232.9
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.044 321.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.046 154.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.047 154.6
KP(HO2)2 (mp-23959) <0 1 1> <0 1 0> 0.047 107.2
MgF2 (mp-1249) <1 1 1> <0 1 1> 0.060 243.1
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.067 46.6
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.068 187.7
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.068 132.5
GaAs (mp-2534) <1 0 0> <0 0 1> 0.075 66.2
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.077 245.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.079 66.2
Ni (mp-23) <1 0 0> <1 1 0> 0.080 49.0
Ge (mp-32) <1 0 0> <0 0 1> 0.087 66.2
KCl (mp-23193) <1 1 0> <0 1 1> 0.091 173.7
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.094 160.9
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.098 196.0
CdS (mp-672) <1 0 1> <1 1 1> 0.101 161.2
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.113 243.1
Cu (mp-30) <1 1 1> <0 1 0> 0.118 294.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.120 66.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.124 220.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.127 215.0
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.128 46.6
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.149 147.0
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.149 138.9
Mg (mp-153) <1 1 1> <1 1 0> 0.156 245.0
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.157 107.2
CdTe (mp-406) <1 1 0> <1 0 1> 0.158 186.3
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.159 154.6
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.161 46.6
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.162 232.9
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.162 294.9
PbSe (mp-2201) <1 0 0> <1 1 0> 0.163 196.0
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.164 245.0
TiO2 (mp-390) <1 0 1> <0 1 0> 0.165 80.4
InSb (mp-20012) <1 1 0> <1 0 1> 0.166 186.3
Al (mp-134) <1 1 0> <1 0 1> 0.167 46.6
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.171 88.3
Mg (mp-153) <1 1 0> <1 1 1> 0.175 322.5
Al (mp-134) <1 0 0> <0 0 1> 0.182 66.2
GaAs (mp-2534) <1 1 0> <1 0 1> 0.183 46.6
MgO (mp-1265) <1 1 1> <0 1 0> 0.184 348.5
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.188 88.3
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.192 139.7
YAlO3 (mp-3792) <0 1 1> <0 1 1> 0.195 243.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 100 102 0 0 0
100 259 131 0 0 0
102 131 219 0 0 0
0 0 0 68 0 0
0 0 0 0 83 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
8.1 -1.8 -2.8 0 0 0
-1.8 5.9 -2.7 0 0 0
-2.8 -2.7 7.5 0 0 0
0 0 0 14.7 0 0
0 0 0 0 12 0
0 0 0 0 0 16.8
Shear Modulus GV
64 GPa
Bulk Modulus KV
147 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
144 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiSiRu (mp-505822) 0.2899 0.062 3
CeZnPt (mp-12504) 0.2797 0.000 3
NaSnAu (mp-11253) 0.3193 0.000 3
CeZnPd (mp-13381) 0.2884 0.003 3
MnCoSi (mp-909802) 0.3119 0.198 3
Na2LiGaAs2 (mp-9722) 0.4790 0.000 4
Na2LiAlP2 (mp-9719) 0.5491 0.000 4
K2LiInAs2 (mp-505431) 0.4898 0.000 4
K3Na2SnBi3 (mp-568329) 0.5632 0.000 4
K2NaInSb2 (mp-505767) 0.5630 0.000 4
YbH2 (mp-864603) 0.4589 0.000 2
CaH2 (mp-23713) 0.4710 0.000 2
SrH2 (mp-23714) 0.4712 0.000 2
Ca2Pb (mp-30478) 0.4113 0.000 2
Ca2Sn (mp-22735) 0.3996 0.000 2
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
-6.8898 eV
Corrected Energy
-82.6778 eV
-82.6778 eV = -82.6778 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52968
  • 623484
  • 52969
Submitted by
User remarks:
  • Cobalt manganese germanide

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)