material

MnAlRh2

ID:

mp-10894

DOI:

10.17188/1187435


Tags: Aluminium manganese rhodium (1/1/2)

Material Details

Final Magnetic Moment
4.112 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
-0.689 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
8.64 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 ↑ ↓

  • 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]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 146.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.000 206.9
C (mp-48) <0 0 1> <1 1 1> 0.001 63.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.002 253.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.010 292.6
Al (mp-134) <1 0 0> <1 0 0> 0.012 146.3
Al (mp-134) <1 1 0> <1 1 0> 0.013 206.9
Al (mp-134) <1 1 1> <1 1 1> 0.013 253.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.017 73.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.018 103.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.031 329.1
Ag (mp-124) <1 0 0> <1 0 0> 0.031 292.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.043 219.4
Ni (mp-23) <1 0 0> <1 1 0> 0.049 258.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.050 155.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.075 36.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.079 51.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.083 73.1
Ni (mp-23) <1 1 0> <1 1 0> 0.086 51.7
Ni (mp-23) <1 1 1> <1 1 1> 0.088 63.3
C (mp-66) <1 1 0> <1 1 0> 0.094 310.3
GaN (mp-804) <0 0 1> <1 1 1> 0.095 63.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.095 292.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.103 292.6
Au (mp-81) <1 0 0> <1 0 0> 0.110 292.6
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.177 155.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.186 292.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.189 36.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.190 146.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.199 51.7
PbS (mp-21276) <1 1 1> <1 1 1> 0.202 63.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.210 155.2
ZnO (mp-2133) <1 0 0> <1 1 1> 0.212 316.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.221 310.3
AlN (mp-661) <0 0 1> <1 0 0> 0.227 292.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.237 292.6
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.237 190.0
Mg (mp-153) <1 0 0> <1 0 0> 0.252 182.8
Cu (mp-30) <1 1 0> <1 1 0> 0.257 206.9
C (mp-48) <1 1 0> <1 0 0> 0.262 329.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.265 292.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.293 219.4
GaN (mp-804) <1 0 0> <1 0 0> 0.295 182.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.352 182.8
MgO (mp-1265) <1 1 1> <1 0 0> 0.362 256.0
LaF3 (mp-905) <1 0 0> <1 1 1> 0.367 316.7
C (mp-48) <1 0 1> <1 0 0> 0.393 219.4
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.402 206.9
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.415 292.6
Ge (mp-32) <1 0 0> <1 0 0> 0.421 292.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
277 138 138 0 -0 0
138 277 138 0 -0 0
138 138 277 0 -0 0
0 0 0 115 0 -0
-0 -0 -0 0 115 0
0 0 0 -0 0 115
Compliance Tensor Sij (10-12Pa-1)
5.4 -1.8 -1.8 0 0 0
-1.8 5.4 -1.8 0 0 0
-1.8 -1.8 5.4 0 0 0
0 0 0 8.7 0 0
0 0 0 0 8.7 0
0 0 0 0 0 8.7
Shear Modulus GV
96 GPa
Bulk Modulus KV
184 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
184 GPa
Shear Modulus GVRH
94 GPa
Bulk Modulus KVRH
184 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Mn_pv Rh_pv
Final Energy/Atom
-7.5906 eV
Corrected Energy
-30.3624 eV
-30.3624 eV = -30.3624 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 57986

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)