material

LiRh

ID:

mp-600561

DOI:

10.17188/1268508


Tags: Lithium rhodium (1/1)

Material Details

Final Magnetic Moment
0.266 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.195 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
6.73 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.000 155.3
Si (mp-149) <1 1 1> <0 0 1> 0.000 155.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 24.9
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.001 278.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.001 24.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.002 74.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.002 162.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.002 161.5
GaN (mp-804) <0 0 1> <0 0 1> 0.003 80.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.003 162.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.005 99.4
C (mp-66) <1 1 1> <0 0 1> 0.006 155.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.009 55.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.011 155.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.012 81.0
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.012 278.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.014 93.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.016 182.2
BN (mp-984) <1 1 0> <1 1 0> 0.019 101.2
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.022 217.5
Cu (mp-30) <1 1 0> <1 0 1> 0.026 92.7
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.027 175.3
SiC (mp-11714) <1 1 1> <1 0 0> 0.028 163.6
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.033 172.1
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.035 140.3
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.035 187.0
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.035 304.5
GaTe (mp-542812) <0 0 1> <1 0 1> 0.036 304.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.038 175.3
SiC (mp-7631) <1 0 1> <1 1 1> 0.040 190.6
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.044 211.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.054 128.6
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.054 92.7
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.055 211.8
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.055 190.6
CdS (mp-672) <1 1 1> <0 0 1> 0.059 261.0
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.060 81.8
CdSe (mp-2691) <1 1 0> <1 1 0> 0.060 162.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.060 43.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.066 140.3
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.075 162.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.077 80.8
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.079 254.1
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.083 211.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.084 162.0
Te2W (mp-22693) <0 0 1> <1 0 0> 0.087 175.3
LiTaO3 (mp-3666) <1 1 0> <1 1 1> 0.088 127.1
BN (mp-984) <1 0 1> <1 0 0> 0.093 140.3
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.095 141.7
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.097 175.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
262 116 26 0 0 0
116 262 26 0 0 0
26 26 168 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 73
Compliance Tensor Sij (10-12Pa-1)
4.8 -2.1 -0.4 0 0 0
-2.1 4.8 -0.4 0 0 0
-0.4 -0.4 6.1 0 0 0
0 0 0 48.1 0 0
0 0 0 0 48.1 0
0 0 0 0 0 13.8
Shear Modulus GV
58 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
108 GPa
Elastic Anisotropy
2.89
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Li_sv Rh_pv
Final Energy/Atom
-4.8238 eV
Corrected Energy
-9.6476 eV
-9.6476 eV = -9.6476 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150551

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)