material

NaRhO2

ID:

mp-8830

DOI:

10.17188/1312757


Tags: Sodium rhodate

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
-1.481 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
5.81 g/cm3

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

Decomposes To
Stable
Band Gap
1.377 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 ↑ ↓

  • 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]
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 165.5
Al (mp-134) <1 1 1> <0 0 1> 0.002 113.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.002 61.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.006 113.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.011 182.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.013 85.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.016 270.0
CdS (mp-672) <0 0 1> <0 0 1> 0.017 61.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.017 85.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.021 113.2
BN (mp-984) <0 0 1> <0 0 1> 0.024 104.5
Te2W (mp-22693) <1 0 0> <1 0 0> 0.024 98.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.024 165.5
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.027 165.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.030 113.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.034 209.0
Si (mp-149) <1 1 0> <1 1 0> 0.034 85.3
Si (mp-149) <1 0 0> <0 0 1> 0.034 209.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.035 270.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.036 85.3
Mg (mp-153) <0 0 1> <0 0 1> 0.036 8.7
InP (mp-20351) <1 1 1> <0 0 1> 0.038 61.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.038 85.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.041 78.4
WS2 (mp-224) <1 0 0> <0 0 1> 0.042 226.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.046 217.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.051 98.5
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.051 252.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.055 270.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.058 246.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.061 156.8
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.061 339.7
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.073 255.9
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.076 197.0
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.076 156.8
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.081 139.4
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.083 322.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.088 8.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.089 52.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.089 8.7
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.093 139.4
GaTe (mp-542812) <0 0 1> <0 0 1> 0.093 304.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.094 197.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.095 246.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.099 246.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.099 246.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.100 197.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.106 246.3
LaF3 (mp-905) <1 1 0> <0 0 1> 0.121 278.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.135 170.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
257 81 65 15 0 0
81 257 65 -15 -0 0
65 65 151 -0 -0 0
15 -15 -0 51 0 -0
0 -0 -0 0 51 15
0 0 0 -0 15 88
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.2 -1.5 -1.7 0 0
-1.2 4.7 -1.5 1.7 0 0
-1.5 -1.5 7.9 0 0 0
-1.7 1.7 0 20.7 0 0
0 0 0 0 20.7 -3.4
0 0 0 0 -3.4 11.9
Shear Modulus GV
68 GPa
Bulk Modulus KV
121 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
0.69
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.14 -0.23 -1.25
-0.23 8.37 -0.77
-1.25 -0.77 4.26
Dielectric Tensor εij (total)
12.57 -0.29 -1.63
-0.29 12.87 -0.99
-1.63 -0.99 7.53
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.92
Polycrystalline dielectric constant εpoly
(total)
10.99
Refractive Index n
2.63
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O Na_pv Rh_pv
Final Energy/Atom
-5.7629 eV
Corrected Energy
-24.4561 eV
-24.4561 eV = -23.0516 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.94 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
2.07 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.56 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
2.69 eV
derivative discontinuity
functional
GLLB-SC
0.62 eV

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ICSD IDs
  • 66280

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)