material

MnGeRh2

ID:

mp-4664

DOI:

10.17188/1208325


Tags: High pressure experimental phase Manganese rhodium germanide (1/2/1) Germanium manganese rhodium (1/1/2)

Material Details

Final Magnetic Moment
4.757 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
-0.439 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
9.79 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
We have not yet calculated a detailed bandstructure for this material

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]
GaTe (mp-542812) <1 0 1> <1 0 0> -0.051 297.0
SiC (mp-11714) <1 0 1> <1 0 0> -0.032 259.9
TiO2 (mp-2657) <1 0 0> <1 0 0> -0.019 111.4
GaN (mp-804) <1 0 0> <1 0 0> -0.009 185.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> -0.007 185.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.000 257.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.001 297.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.001 257.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.001 297.0
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.001 192.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.003 297.0
ZnO (mp-2133) <1 1 1> <1 0 0> 0.005 222.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.010 334.1
Au (mp-81) <1 0 0> <1 0 0> 0.014 297.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.014 259.9
C (mp-48) <0 0 1> <1 1 1> 0.018 257.2
AlN (mp-661) <0 0 1> <1 0 0> 0.025 297.0
ZnO (mp-2133) <0 0 1> <1 1 0> 0.026 262.5
C (mp-66) <1 0 0> <1 0 0> 0.027 334.1
Ni (mp-23) <1 1 0> <1 1 0> 0.029 52.5
Ni (mp-23) <1 1 1> <1 1 1> 0.030 64.3
Ge (mp-32) <1 0 0> <1 0 0> 0.033 297.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.034 148.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.037 257.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.037 257.2
Si (mp-149) <1 0 0> <1 0 0> 0.039 148.5
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.040 210.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.047 157.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.059 210.0
Ag (mp-124) <1 0 0> <1 0 0> 0.070 297.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.071 222.8
Mg (mp-153) <1 0 0> <1 0 0> 0.078 185.6
LaF3 (mp-905) <1 0 0> <1 1 1> 0.083 321.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.091 148.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.102 210.0
LiF (mp-1138) <1 1 1> <1 1 1> 0.106 257.2
Al (mp-134) <1 0 0> <1 0 0> 0.106 148.5
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.106 257.2
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.109 157.5
BN (mp-984) <0 0 1> <1 0 0> 0.118 259.9
Al (mp-134) <1 1 0> <1 1 0> 0.119 210.0
AlN (mp-661) <1 0 0> <1 0 0> 0.120 111.4
SiC (mp-7631) <1 0 0> <1 0 0> 0.124 185.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.127 111.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.128 185.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.135 157.5
MgO (mp-1265) <1 1 1> <1 0 0> 0.135 185.6
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.141 259.9
Mg (mp-153) <1 1 0> <1 1 0> 0.145 315.0
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.167 257.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 193 193 0 0 0
193 179 193 0 0 0
193 193 179 0 0 0
0 0 0 84 0 0
0 0 0 0 84 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
-46.9 24.3 24.3 0 0 0
24.3 -46.9 24.3 0 0 0
24.3 24.3 -46.9 0 0 0
0 0 0 11.9 0 0
0 0 0 0 11.9 0
0 0 0 0 0 11.9
Shear Modulus GV
48 GPa
Bulk Modulus KV
188 GPa
Shear Modulus GR
-20 GPa
Bulk Modulus KR
188 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
188 GPa
Elastic Anisotropy
-16.85
Poisson's Ratio
0.46

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlVFeCo (mp-1008530) 0.0000 0.027 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
Fe3Ge (mp-20711) 0.0000 0.000 2
Li3Hg (mp-1646) 0.0000 0.000 2
DyMg3 (mp-1546) 0.0000 0.000 2
AlFe3 (mp-2018) 0.0000 0.000 2
LaMg3 (mp-2306) 0.0000 0.009 2
Mn2CoSb (mp-13085) 0.0000 0.135 3
ScAlAg2 (mp-31169) 0.0000 0.000 3
ZnNi2Ge (mp-16358) 0.0000 0.049 3
LuNi2Sn (mp-11492) 0.0000 0.014 3
TiAlCu2 (mp-4771) 0.0000 0.000 3
Kr (mp-974400) 0.0000 0.002 1
Tb (mp-11446) 0.0000 0.143 1
K (mp-58) 0.0000 0.000 1
Ho (mp-7236) 0.0000 0.139 1
H2 (mp-632250) 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 Rh_pv
Final Energy/Atom
-7.5631 eV
Corrected Energy
-30.2523 eV
-30.2523 eV = -30.2523 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53706
  • 637070
  • 637071
Submitted by
User remarks:
  • High pressure experimental phase
  • Manganese rhodium germanide (1/2/1)

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)