material

AlRh

ID:

mp-364

DOI:

10.17188/1207175


Tags: Aluminium rhodium (1/1)

Material Details

Final Magnetic Moment
0.000 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
-1.095 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
7.93 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]
GaN (mp-804) <0 0 1> <1 1 1> 0.001 62.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.002 72.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.002 81.4
Ge (mp-32) <1 1 0> <1 1 0> 0.003 140.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.004 18.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.004 25.6
Al (mp-134) <1 0 0> <1 0 0> 0.006 81.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.006 140.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.011 36.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.011 51.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.011 62.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.027 140.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.028 81.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.028 115.1
AlN (mp-661) <0 0 1> <1 1 1> 0.028 109.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.036 140.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.045 72.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.046 102.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.048 281.3
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.062 189.8
AlN (mp-661) <1 0 1> <1 1 0> 0.070 89.5
Mg (mp-153) <1 1 0> <1 1 0> 0.082 115.1
C (mp-48) <0 0 1> <1 1 1> 0.099 15.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.124 72.3
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.125 171.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.125 51.1
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.140 189.8
CdS (mp-672) <1 1 0> <1 1 1> 0.142 250.5
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.151 242.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.168 162.7
ZnO (mp-2133) <1 0 0> <1 1 1> 0.172 156.6
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.192 189.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.210 62.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.212 62.6
GaN (mp-804) <1 1 0> <1 1 0> 0.215 115.1
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.216 81.4
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.225 204.6
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.230 255.7
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.238 268.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.241 81.4
Al (mp-134) <1 1 0> <1 1 0> 0.243 140.6
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.243 179.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.246 162.7
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.251 207.9
AlN (mp-661) <1 1 0> <1 1 1> 0.261 187.9
SiC (mp-11714) <1 1 1> <1 0 0> 0.262 334.5
CdS (mp-672) <1 0 1> <1 0 0> 0.266 99.4
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.271 156.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.271 38.4
Mg (mp-153) <1 0 0> <1 1 0> 0.274 115.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
324 132 132 0 0 0
132 324 132 0 0 0
132 132 324 0 0 0
0 0 0 106 0 0
0 0 0 0 106 0
0 0 0 0 0 106
Compliance Tensor Sij (10-12Pa-1)
4 -1.2 -1.2 0 0 0
-1.2 4 -1.2 0 0 0
-1.2 -1.2 4 0 0 0
0 0 0 9.4 0 0
0 0 0 0 9.4 0
0 0 0 0 0 9.4
Shear Modulus GV
102 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
196 GPa
Shear Modulus GVRH
102 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Al Rh_pv
Final Energy/Atom
-6.6433 eV
Corrected Energy
-13.2867 eV
-13.2867 eV = -13.2867 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 609215
  • 609212
  • 609214
  • 58151

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)