material

Al5Rh2

ID:

mp-1791

DOI:

10.17188/1192768


Tags: Aluminium rhodium (5/2)

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
-0.745 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
5.23 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 164.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.001 164.3
Mg (mp-153) <0 0 1> <0 0 1> 0.003 219.0
Mg (mp-153) <1 0 0> <1 0 0> 0.017 251.4
C (mp-48) <0 0 1> <0 0 1> 0.019 164.3
Au (mp-81) <1 0 0> <1 0 0> 0.021 314.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.031 219.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.031 219.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.035 164.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.037 314.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.039 62.8
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.040 217.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.060 251.4
Ag (mp-124) <1 0 0> <1 0 0> 0.064 314.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.067 62.8
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.068 314.2
MgO (mp-1265) <1 1 1> <1 1 0> 0.082 217.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.104 62.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.128 251.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.129 217.7
GaN (mp-804) <1 0 0> <1 0 0> 0.133 251.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.134 314.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.146 62.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.158 188.5
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.177 217.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.180 273.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.186 314.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.205 217.7
C (mp-48) <1 0 0> <1 0 0> 0.208 251.4
InP (mp-20351) <1 0 0> <1 0 0> 0.227 314.2
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.229 217.7
BN (mp-984) <1 0 1> <1 1 0> 0.230 217.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.231 62.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.234 314.2
C (mp-66) <1 0 0> <1 0 0> 0.235 62.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.236 219.0
Al (mp-134) <1 1 0> <0 0 1> 0.239 273.8
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.281 251.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.281 217.7
WS2 (mp-224) <1 1 0> <1 0 0> 0.301 314.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.304 314.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.314 62.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.319 251.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.324 217.7
CdS (mp-672) <1 0 0> <1 0 0> 0.325 314.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.330 251.4
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.333 217.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.342 314.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.348 62.8
AlN (mp-661) <1 1 0> <1 1 1> 0.355 243.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
224 87 74 0 0 0
87 224 74 0 0 0
74 74 265 0 0 0
0 0 0 78 0 0
0 0 0 0 78 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.8 -1 0 0 0
-1.8 5.5 -1 0 0 0
-1 -1 4.4 0 0 0
0 0 0 12.7 0 0
0 0 0 0 12.7 0
0 0 0 0 0 14.5
Shear Modulus GV
77 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
131 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Al Rh_pv
Final Energy/Atom
-5.5215 eV
Corrected Energy
-154.6016 eV
-154.6016 eV = -154.6016 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58152
  • 58153

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)