material

Mn2Ge

ID:

mp-1008920

DOI:

10.17188/1325152


Material Details

Final Magnetic Moment
-0.004 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
0.137 eV

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

Energy Above Hull / Atom
0.241 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
7.44 g/cm3

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

Decomposes To
Mn11Ge8 + Mn3Ge
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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]
C (mp-66) <1 1 1> <1 1 1> 0.000 155.0
SiC (mp-7631) <1 0 1> <1 0 0> 0.001 238.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.002 253.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.002 155.0
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.003 51.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.003 42.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.004 29.8
Si (mp-149) <1 1 1> <1 1 1> 0.005 51.7
Si (mp-149) <1 1 0> <1 1 0> 0.005 42.2
Al (mp-134) <1 1 0> <1 1 0> 0.005 253.1
Si (mp-149) <1 0 0> <1 0 0> 0.005 29.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.016 126.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.017 51.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.021 89.5
C (mp-48) <0 0 1> <1 1 1> 0.022 206.7
GaN (mp-804) <1 0 0> <1 0 0> 0.025 268.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.025 268.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.032 149.2
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.046 206.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.047 168.8
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.051 208.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.053 238.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.055 206.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.074 126.6
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.076 328.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.077 149.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.090 155.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.091 155.0
Ge (mp-32) <1 0 0> <1 0 0> 0.095 268.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.096 84.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.104 126.6
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.105 208.8
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.108 328.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.115 298.3
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.115 126.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.119 42.2
TiO2 (mp-390) <1 1 1> <1 0 0> 0.151 328.2
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.152 84.4
Cu (mp-30) <1 1 0> <1 1 0> 0.153 168.8
Cu (mp-30) <1 0 0> <1 0 0> 0.160 119.3
GaSe (mp-1943) <1 0 0> <1 0 0> 0.162 268.5
CdS (mp-672) <1 0 1> <1 1 0> 0.168 295.3
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.172 155.0
BN (mp-984) <0 0 1> <1 0 0> 0.182 149.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.183 126.6
TePb (mp-19717) <1 0 0> <1 1 1> 0.184 258.4
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.186 337.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.190 268.5
Ag (mp-124) <1 1 1> <1 1 1> 0.193 206.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.203 149.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
258 150 150 0 0 0
150 258 150 0 0 0
150 150 258 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
6.8 -2.5 -2.5 0 0 0
-2.5 6.8 -2.5 0 0 0
-2.5 -2.5 6.8 0 0 0
0 0 0 62.3 0 0
0 0 0 0 62.3 0
0 0 0 0 0 62.3
Shear Modulus GV
31 GPa
Bulk Modulus KV
186 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
186 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
186 GPa
Elastic Anisotropy
1.98
Poisson's Ratio
0.43

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Ge_d
Final Energy/Atom
-7.5104 eV
Corrected Energy
-22.5312 eV
-22.5312 eV = -22.5312 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)