material

Li2AlRh

ID:

mp-30820

DOI:

10.17188/1205182


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

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
-0.491 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.056 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
4.40 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
AlRh + Li
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.001 153.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.001 36.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.001 144.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.001 51.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.001 62.5
GaN (mp-804) <0 0 1> <1 1 1> 0.003 62.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.003 72.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.005 36.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.005 51.1
Cu (mp-30) <1 1 0> <1 1 0> 0.006 204.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.013 216.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.013 216.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.018 325.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.023 252.8
C (mp-48) <0 0 1> <1 0 0> 0.025 252.8
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.025 306.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.026 72.2
MgO (mp-1265) <1 1 1> <1 0 0> 0.026 252.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.027 288.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.028 102.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.029 288.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.033 288.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.052 250.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.058 144.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.062 325.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.063 204.3
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.064 250.2
ZnO (mp-2133) <1 0 0> <1 1 1> 0.077 312.7
Ni (mp-23) <1 0 0> <1 1 0> 0.086 255.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.101 252.8
Al (mp-134) <1 0 0> <1 0 0> 0.102 144.4
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.107 252.8
C (mp-66) <1 0 0> <1 0 0> 0.108 325.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.108 180.5
Al (mp-134) <1 1 0> <1 1 0> 0.111 204.3
InP (mp-20351) <1 0 0> <1 0 0> 0.111 36.1
Al (mp-134) <1 1 1> <1 1 1> 0.113 250.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.118 361.1
InP (mp-20351) <1 1 0> <1 1 0> 0.121 51.1
InP (mp-20351) <1 1 1> <1 1 1> 0.124 62.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.129 325.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.132 153.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.137 361.1
Ag (mp-124) <1 1 1> <1 0 0> 0.138 180.5
Au (mp-81) <1 1 1> <1 0 0> 0.138 180.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.155 361.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.160 288.9
CdS (mp-672) <0 0 1> <1 1 1> 0.164 62.5
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.167 204.3
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.177 153.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
109 66 66 0 0 0
66 109 66 0 0 0
66 66 109 0 0 0
0 0 0 53 0 0
0 0 0 0 53 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
16.7 -6.3 -6.3 0 0 0
-6.3 16.7 -6.3 0 0 0
-6.3 -6.3 16.7 0 0 0
0 0 0 18.7 0 0
0 0 0 0 18.7 0
0 0 0 0 0 18.7
Shear Modulus GV
41 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
1.04
Poisson's Ratio
0.30

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
-4.2201 eV
Corrected Energy
-16.8805 eV
-16.8805 eV = -16.8805 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105508

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)