material

LiAl2Rh

ID:

mp-30821

DOI:

10.17188/1205183


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

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
-0.711 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
4.94 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]
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 291.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.001 72.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.001 252.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.001 103.1
C (mp-48) <0 0 1> <1 1 1> 0.002 63.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.004 145.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.004 206.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.005 328.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.009 218.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.021 36.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.024 51.6
Al (mp-134) <1 0 0> <1 0 0> 0.024 145.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.025 72.9
Al (mp-134) <1 1 0> <1 1 0> 0.028 206.3
Al (mp-134) <1 1 1> <1 1 1> 0.029 252.6
C (mp-66) <1 1 0> <1 1 0> 0.031 309.4
GaN (mp-804) <0 0 1> <1 1 1> 0.032 63.2
Ag (mp-124) <1 0 0> <1 0 0> 0.043 291.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.044 291.7
Ni (mp-23) <1 0 0> <1 1 0> 0.045 257.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.047 291.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.058 154.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.073 36.5
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.073 154.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.074 145.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.084 51.6
PbS (mp-21276) <1 1 1> <1 1 1> 0.087 63.2
Ni (mp-23) <1 1 0> <1 1 0> 0.098 51.6
Ni (mp-23) <1 1 1> <1 1 1> 0.102 63.2
Au (mp-81) <1 0 0> <1 0 0> 0.108 291.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.115 309.4
Cu (mp-30) <1 1 0> <1 1 0> 0.115 206.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.127 218.8
ZnO (mp-2133) <1 0 0> <1 1 1> 0.129 315.8
Mg (mp-153) <1 0 0> <1 0 0> 0.140 182.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.153 291.7
MgO (mp-1265) <1 1 1> <1 0 0> 0.156 255.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.165 291.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.165 109.4
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.180 154.7
Au (mp-81) <1 1 1> <1 0 0> 0.185 182.3
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.189 182.3
AlN (mp-661) <0 0 1> <1 0 0> 0.194 291.7
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.195 315.8
GaN (mp-804) <1 0 0> <1 0 0> 0.202 182.3
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.205 206.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.222 291.7
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.227 189.5
C (mp-48) <1 1 0> <1 0 0> 0.233 328.2
Ag (mp-124) <1 1 1> <1 0 0> 0.239 182.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
152 102 102 0 0 0
102 152 102 0 0 0
102 102 152 0 0 0
0 0 0 98 0 0
0 0 0 0 98 0
0 0 0 0 0 98
Compliance Tensor Sij (10-12Pa-1)
14.4 -5.8 -5.8 0 0 0
-5.8 14.4 -5.8 0 0 0
-5.8 -5.8 14.4 0 0 0
0 0 0 10.2 0 0
0 0 0 0 10.2 0
0 0 0 0 0 10.2
Shear Modulus GV
69 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
2.63
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv Al Rh_pv
Final Energy/Atom
-4.8997 eV
Corrected Energy
-19.5988 eV
-19.5988 eV = -19.5988 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105509

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)