material

LaRhO3

ID:

mp-5163

DOI:

10.17188/1263117


Tags: High pressure experimental phase Lanthanum rhodium trioxide

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
-2.557 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
7.46 g/cm3

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

Decomposes To
Stable
Band Gap
0.594 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

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]
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.001 54.6
CdS (mp-672) <0 0 1> <0 1 0> 0.005 307.1
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.020 292.1
Mg (mp-153) <0 0 1> <0 0 1> 0.024 227.2
Ag (mp-124) <1 1 0> <0 0 1> 0.026 97.4
Te2W (mp-22693) <0 1 1> <0 0 1> 0.031 292.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.038 233.5
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.041 351.0
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.047 64.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.049 292.1
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.053 43.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.057 194.7
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.062 307.1
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.068 43.9
NaCl (mp-22862) <1 1 0> <0 1 1> 0.069 272.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.070 97.4
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.075 64.1
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.081 64.1
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.085 194.7
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.086 140.1
C (mp-66) <1 0 0> <1 1 0> 0.087 64.1
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.089 71.8
Mg (mp-153) <1 0 1> <1 0 0> 0.090 93.4
AlN (mp-661) <1 1 1> <1 1 1> 0.092 143.7
Au (mp-81) <1 1 0> <0 0 1> 0.094 97.4
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.094 143.7
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.096 227.2
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.096 54.6
BN (mp-984) <0 0 1> <0 0 1> 0.098 292.1
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.100 351.0
Au (mp-81) <1 0 0> <1 0 0> 0.100 140.1
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.105 43.9
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.106 46.7
GaN (mp-804) <0 0 1> <0 0 1> 0.106 162.3
Mg (mp-153) <1 1 0> <0 1 0> 0.109 87.7
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.109 272.9
AlN (mp-661) <1 0 0> <1 0 1> 0.111 284.4
CsI (mp-614603) <1 1 0> <0 1 0> 0.113 87.7
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.117 129.8
GaN (mp-804) <1 1 0> <0 1 0> 0.120 87.7
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.123 43.9
TeO2 (mp-2125) <0 1 0> <0 1 1> 0.127 272.9
Si (mp-149) <1 0 0> <0 1 1> 0.139 272.9
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.140 64.1
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.148 272.9
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.153 351.0
InP (mp-20351) <1 0 0> <1 0 0> 0.164 140.1
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.165 56.9
ZnO (mp-2133) <1 1 1> <0 1 1> 0.176 218.3
GaN (mp-804) <1 0 0> <1 1 0> 0.180 256.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
235 118 166 0 0 -0
118 302 117 0 0 0
166 117 221 0 0 0
0 0 0 40 0 0
0 0 0 0 98 0
-0 0 0 0 0 63
Compliance Tensor Sij (10-12Pa-1)
9.3 -1.2 -6.4 0 0 0
-1.2 4.3 -1.4 0 0 0
-6.4 -1.4 10.1 0 0 0
0 0 0 24.9 0 0
0 0 0 0 10.3 0
0 0 0 0 0 15.9
Shear Modulus GV
64 GPa
Bulk Modulus KV
173 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
173 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
173 GPa
Elastic Anisotropy
1.05
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2FeIrO6 (mvc-5784) 0.1106 0.000 4
Ca2MnIrO6 (mp-39440) 0.1145 0.001 4
Y2MnNiO6 (mp-19192) 0.0892 0.000 4
Sm2MgIrO6 (mp-980108) 0.0578 0.006 4
Tb2MnNiO6 (mp-645135) 0.0810 0.000 4
Pb3O4 (mp-636813) 0.6552 0.037 2
Mn5O8 (mp-18922) 0.6158 0.029 2
Cr2Te3 (mp-2750) 0.6708 0.000 2
Mn5O8 (mp-715008) 0.6220 0.029 2
Pb2O3 (mp-20078) 0.6497 0.010 2
PrRhO3 (mp-4789) 0.0795 0.000 3
EuRhO3 (mp-19801) 0.0437 0.000 3
GdTiO3 (mp-510278) 0.0725 0.026 3
LaRuO3 (mp-20472) 0.0809 0.048 3
SmTiO3 (mp-22416) 0.0830 0.049 3
CaLaFeMoO6 (mvc-9015) 0.2310 0.010 5
CaLaFeAgO6 (mvc-8977) 0.2038 0.056 5
CaLaCrSbO6 (mvc-9973) 0.1850 0.086 5
LiLaNdSbO6 (mp-776091) 0.1954 0.004 5
CaLaMnRuO6 (mp-690556) 0.1866 0.000 5
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: O Rh_pv La
Final Energy/Atom
-7.5583 eV
Corrected Energy
-159.5940 eV
-159.5940 eV = -151.1665 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 172347
  • 172353
Submitted by
User remarks:
  • High pressure experimental phase
  • Lanthanum rhodium trioxide

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)