material

MgMnGe

ID:

mp-20354

DOI:

10.17188/1195478


Tags: Magnesium manganese germanide (1/1/1) Magnesium manganese germanide

Material Details

Final Magnetic Moment
2.087 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-0.201 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
5.06 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 66948 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

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]
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.000 30.4
Mg (mp-153) <1 1 0> <1 1 0> 0.001 144.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.001 136.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.003 167.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.003 167.4
WS2 (mp-224) <1 1 0> <1 1 1> 0.004 78.5
MoS2 (mp-1434) <1 1 1> <1 1 1> 0.007 117.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.007 30.4
Mg (mp-153) <0 0 1> <0 0 1> 0.009 167.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.010 76.1
BN (mp-984) <1 1 1> <1 0 0> 0.014 102.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.016 76.1
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.024 196.2
C (mp-66) <1 1 0> <1 1 1> 0.027 235.4
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.028 144.7
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.031 108.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.037 76.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.038 136.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.043 319.5
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.046 204.6
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.050 289.1
ZnO (mp-2133) <1 1 1> <1 1 1> 0.051 157.0
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.052 108.5
Ag (mp-124) <1 0 0> <0 0 1> 0.065 136.9
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.071 180.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.082 127.9
SiC (mp-7631) <1 0 0> <1 0 1> 0.085 238.1
GaN (mp-804) <1 1 0> <1 1 0> 0.085 144.7
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.092 152.2
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.100 228.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.106 153.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.112 76.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.114 60.9
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.114 108.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.116 289.1
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.117 179.0
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.121 267.8
PbSe (mp-2201) <1 1 0> <1 1 1> 0.122 274.7
Ni (mp-23) <1 1 1> <1 0 1> 0.127 357.1
Al2O3 (mp-1143) <1 0 1> <1 1 1> 0.129 196.2
GaSb (mp-1156) <1 1 0> <1 1 1> 0.131 274.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.131 127.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.132 102.3
Au (mp-81) <1 0 0> <0 0 1> 0.140 136.9
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.141 157.0
CdSe (mp-2691) <1 1 0> <1 1 1> 0.142 274.7
BN (mp-984) <1 1 0> <1 0 0> 0.143 102.3
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.144 208.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.145 76.1
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.149 157.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
140 59 41 0 0 0
59 140 41 0 0 0
41 41 153 0 0 0
0 0 0 40 0 0
0 0 0 0 40 0
0 0 0 0 0 76
Compliance Tensor Sij (10-12Pa-1)
9 -3.3 -1.5 0 0 0
-3.3 9 -1.5 0 0 0
-1.5 -1.5 7.3 0 0 0
0 0 0 24.7 0 0
0 0 0 0 24.7 0
0 0 0 0 0 13.2
Shear Modulus GV
51 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaCuSe (mp-7433) 0.2753 0.000 3
MgMnGe (mp-611758) 0.0167 0.000 3
LiCoAs (mp-20698) 0.2754 0.000 3
MnFeAs (mp-505803) 0.3076 0.057 3
NaMnBi (mp-22973) 0.3027 0.219 3
Na2LiGaAs2 (mp-9722) 0.6804 0.000 4
K3Na2SnBi3 (mp-568329) 0.7280 0.000 4
K2NaInSb2 (mp-505767) 0.7427 0.000 4
Fe2As (mp-20426) 0.4704 0.067 2
Mn2As (mp-1076981) 0.4453 0.016 2
SrAl2 (mp-1071777) 0.5590 0.013 2
Mg2Si (mp-1074652) 0.4342 0.088 2
TiH2 (mp-1077482) 0.4098 0.087 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: Mg_pv Mn_pv Ge_d
Final Energy/Atom
-5.3299 eV
Corrected Energy
-31.9796 eV
Uncorrected energy = -31.9796 eV Corrected energy = -31.9796 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 66952
  • 87117
  • 87116
  • 66948
  • 66953
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User remarks:
  • Magnesium 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)