material

MnRh

ID:

mp-417

DOI:

10.17188/1207913


Tags: Manganese rubidium (1/1) Manganese rhodium (1/1)

Material Details

Final Magnetic Moment
4.093 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.195 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
9.28 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
Pm3m [221]
Hall
-P 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 ↑ ↓

  • 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]
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.000 157.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.001 83.5
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.001 112.4
Ni (mp-23) <1 1 0> <1 1 0> 0.022 52.5
Ni (mp-23) <1 1 1> <1 1 1> 0.022 64.3
Mg (mp-153) <1 1 1> <1 0 0> 0.023 120.6
Ag (mp-124) <1 1 1> <1 1 1> 0.024 208.8
Al (mp-134) <1 1 1> <1 1 1> 0.025 112.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.031 120.6
GaP (mp-2490) <1 1 1> <1 1 1> 0.033 208.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.045 269.0
Si (mp-149) <1 0 0> <1 0 0> 0.053 120.6
Si (mp-149) <1 1 1> <1 1 1> 0.058 208.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.060 120.6
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.065 208.8
GaN (mp-804) <1 0 0> <1 1 0> 0.070 118.0
Mg (mp-153) <1 0 0> <1 1 0> 0.075 118.0
C (mp-48) <1 1 1> <1 0 0> 0.076 102.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.080 120.6
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.086 208.8
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.087 273.1
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.091 324.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.092 222.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.094 209.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.100 223.0
Au (mp-81) <1 1 1> <1 1 1> 0.100 208.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.100 194.8
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.102 194.8
ZrO2 (mp-2858) <1 1 1> <1 1 1> 0.104 257.0
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.106 104.9
GaN (mp-804) <1 1 0> <1 1 0> 0.113 118.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.114 296.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.120 250.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.125 39.3
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.125 176.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.128 185.5
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.149 259.7
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.152 92.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.157 222.6
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.162 176.2
TiO2 (mp-390) <1 0 1> <1 0 0> 0.171 157.7
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.181 196.7
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.186 354.1
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.187 249.2
SiC (mp-11714) <1 1 0> <1 1 1> 0.194 273.1
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.194 257.0
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.197 275.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.200 120.6
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.206 120.6
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.207 204.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
258 145 145 0 0 0
145 258 145 0 0 0
145 145 258 0 0 0
0 0 0 103 0 0
0 0 0 0 103 0
0 0 0 0 0 103
Compliance Tensor Sij (10-12Pa-1)
6.5 -2.3 -2.3 0 0 0
-2.3 6.5 -2.3 0 0 0
-2.3 -2.3 6.5 0 0 0
0 0 0 9.7 0 0
0 0 0 0 9.7 0
0 0 0 0 0 9.7
Shear Modulus GV
85 GPa
Bulk Modulus KV
183 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
183 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
183 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Rh_pv
Final Energy/Atom
-8.4494 eV
Corrected Energy
-16.8989 eV
-16.8989 eV = -16.8989 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104960
  • 643391

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)