material

MnGeRu2

ID:

mp-864936

DOI:

10.17188/1310245


Material Details

Final Magnetic Moment
3.036 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
-0.262 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
10.07 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaN (mp-804) <0 0 1> <1 1 1> 0.002 62.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.003 72.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.005 36.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.006 51.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.007 153.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.011 36.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.011 144.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.012 51.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.012 62.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.023 216.9
Cu (mp-30) <1 1 0> <1 1 0> 0.031 204.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.033 325.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.054 72.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.054 216.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.056 102.3
C (mp-48) <0 0 1> <1 0 0> 0.059 253.1
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.061 253.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.063 289.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.067 289.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.070 289.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.070 306.8
MgO (mp-1265) <1 1 1> <1 0 0> 0.104 253.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.112 250.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.134 144.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.141 204.5
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.143 250.5
ZnO (mp-2133) <1 0 0> <1 1 1> 0.193 313.1
Ni (mp-23) <1 0 0> <1 1 0> 0.196 255.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.214 325.4
Al (mp-134) <1 0 0> <1 0 0> 0.249 144.6
Al (mp-134) <1 1 0> <1 1 0> 0.262 204.5
Al (mp-134) <1 1 1> <1 1 1> 0.266 250.5
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.294 253.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.320 153.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.340 253.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.356 361.5
C (mp-66) <1 0 0> <1 0 0> 0.359 325.4
InP (mp-20351) <1 0 0> <1 0 0> 0.372 36.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.376 180.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.387 289.2
InP (mp-20351) <1 1 0> <1 1 0> 0.391 51.1
InP (mp-20351) <1 1 1> <1 1 1> 0.397 62.6
Au (mp-81) <1 1 1> <1 0 0> 0.502 180.8
Ni (mp-23) <1 1 0> <1 1 0> 0.507 51.1
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.508 361.5
Ag (mp-124) <1 1 1> <1 0 0> 0.513 180.8
CdS (mp-672) <0 0 1> <1 1 1> 0.514 62.6
Ni (mp-23) <1 1 1> <1 1 1> 0.515 62.6
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.522 204.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.523 361.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
334 175 175 0 -0 0
175 334 175 0 -0 0
175 175 334 0 -0 0
0 0 0 132 0 -0
-0 -0 -0 0 132 0
0 0 0 -0 0 132
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.6 -1.6 0 0 0
-1.6 4.7 -1.6 0 0 0
-1.6 -1.6 4.7 0 0 0
0 0 0 7.6 0 0
0 0 0 0 7.6 0
0 0 0 0 0 7.6
Shear Modulus GV
111 GPa
Bulk Modulus KV
228 GPa
Shear Modulus GR
104 GPa
Bulk Modulus KR
228 GPa
Shear Modulus GVRH
108 GPa
Bulk Modulus KVRH
228 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
AlVFeCo (mp-1008530) 0.0000 0.027 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Yb3Re (mp-980049) 0.0000 0.543 2
In3Ge (mp-974310) 0.0000 0.121 2
Rb3Sn (mp-974789) 0.0000 0.150 2
Na3Bi (mp-977189) 0.0000 0.014 2
ZnSn3 (mp-980905) 0.0000 0.131 2
Ca2MgIn (mp-867350) 0.0000 0.000 3
V2TcRu (mp-865501) 0.0000 0.000 3
NbTc2Ge (mp-977409) 0.0000 0.000 3
SmHoIn2 (mp-978563) 0.0000 0.000 3
Dy2RuIr (mp-865219) 0.0000 0.000 3
Ta (mp-50) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Cr (mp-90) 0.0000 0.000 1
I (mp-684663) 0.0000 0.455 1
Tl (mp-39) 0.0000 0.000 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 Ge_d Ru_pv
Final Energy/Atom
-8.3455 eV
Corrected Energy
-33.3821 eV
-33.3821 eV = -33.3821 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)