material

LiRhO2

ID:

mp-14115

DOI:

10.17188/1190173


Tags: Rhodium(III) lithium oxide High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-1.568 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
5.99 g/cm3

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

Decomposes To
Stable
Band Gap
1.513 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
GaP (mp-2490) <1 1 1> <0 0 1> 0.000 157.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 8.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 8.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.000 74.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.001 33.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.002 107.8
GaN (mp-804) <0 0 1> <0 0 1> 0.004 107.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.007 157.5
SiC (mp-11714) <1 1 1> <0 0 1> 0.008 273.6
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.013 223.9
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.019 232.2
ZnO (mp-2133) <1 0 0> <0 0 1> 0.022 157.5
Cu (mp-30) <1 1 1> <0 0 1> 0.023 157.5
C (mp-48) <0 0 1> <0 0 1> 0.024 99.5
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.025 199.0
CsI (mp-614603) <1 1 1> <0 0 1> 0.031 107.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.034 33.2
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.035 165.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.036 116.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.040 174.1
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.043 199.0
Ge (mp-32) <1 1 1> <0 0 1> 0.044 58.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.046 44.0
WS2 (mp-224) <1 0 0> <1 1 0> 0.050 228.7
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.055 265.3
BN (mp-984) <1 1 1> <0 0 1> 0.056 306.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.059 207.3
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.068 207.3
WS2 (mp-224) <1 0 1> <1 1 1> 0.069 230.0
ZnO (mp-2133) <1 1 1> <0 0 1> 0.070 281.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.073 157.5
BN (mp-984) <1 0 1> <0 0 1> 0.073 223.9
AlN (mp-661) <1 0 1> <0 0 1> 0.078 124.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.082 165.8
Ag (mp-124) <1 1 1> <0 0 1> 0.084 207.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.084 165.8
AlN (mp-661) <1 1 1> <0 0 1> 0.086 141.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.090 264.1
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.096 89.6
Cu (mp-30) <1 1 0> <0 0 1> 0.096 165.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.096 58.0
LiF (mp-1138) <1 1 0> <0 0 1> 0.097 165.8
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.097 232.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.100 264.1
Si (mp-149) <1 1 1> <0 0 1> 0.100 157.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.101 132.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.105 174.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.107 157.5
SiC (mp-7631) <1 0 0> <0 0 1> 0.108 232.2
GaAs (mp-2534) <1 1 0> <0 0 1> 0.115 232.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
244 109 68 -11 -0 0
109 244 68 11 0 0
68 68 155 0 -0 0
-11 11 0 32 0 0
-0 0 -0 0 32 -11
0 0 0 0 -11 67
Compliance Tensor Sij (10-12Pa-1)
5.6 -2.2 -1.5 2.6 0 0
-2.2 5.6 -1.5 -2.6 0 0
-1.5 -1.5 7.8 0 0 0
2.6 -2.6 0 32.7 0 0
0 0 0 0 32.7 5.2
0 0 0 0 5.2 15.7
Shear Modulus GV
53 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
116 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
121 GPa
Elastic Anisotropy
1.07
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2VO2F (mp-763051) 0.1350 0.007 4
Li2TiCrO4 (mp-773295) 0.1061 0.082 4
Li2CrFeO4 (mp-769983) 0.1224 0.003 4
Li4CrFe3O8 (mp-769996) 0.1334 0.001 4
Li2FeCuO4 (mp-773460) 0.1030 0.045 4
MnO (mp-714882) 0.2007 0.000 2
VO (mp-714885) 0.1444 0.030 2
MnS (mp-2065) 0.2064 0.060 2
AgTe3 (mp-28246) 0.1906 0.011 2
NiO (mp-715434) 0.2070 0.000 2
YbNaS2 (mp-4494) 0.0756 0.248 3
EuNaS2 (mp-1007910) 0.0838 0.000 3
AgBiTe2 (mp-29656) 0.0814 0.018 3
LiLuO2 (mp-754537) 0.0608 0.068 3
LiTmO2 (mp-777047) 0.0552 0.070 3
S (mp-10869) 0.2406 0.622 1
Hg (mp-982872) 0.1881 0.020 1
K (mp-998881) 0.2057 0.116 1
P (mp-604573) 0.2138 0.141 1
Te (mp-10654) 0.2238 0.044 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv O Rh_pv
Final Energy/Atom
-6.0012 eV
Corrected Energy
-25.4095 eV
-25.4095 eV = -24.0049 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 29213
Submitted by
User remarks:
  • Rhodium(III) lithium oxide
  • High pressure experimental phase

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)