material

NbRhO4

ID:

mp-756638

DOI:

10.17188/1290577


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
NM
Formation Energy / Atom
-2.223 eV

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

Energy Above Hull / Atom
0.015 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
6.14 g/cm3

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

Decomposes To
Nb2O5 + Rh + RhO2
Band Gap
0.926 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
I41md [109]
Hall
I 4bw 2
Point Group
4mm
Crystal System
tetragonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.013 278.4
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.021 278.4
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.044 206.5
CdS (mp-672) <1 1 0> <1 0 0> 0.047 247.8
LiF (mp-1138) <1 0 0> <1 0 1> 0.055 248.4
MgO (mp-1265) <1 1 0> <1 0 0> 0.061 206.5
C (mp-66) <1 0 0> <0 0 1> 0.062 232.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.063 185.6
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.070 292.0
AlN (mp-661) <0 0 1> <1 0 1> 0.090 186.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.111 289.0
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.136 123.9
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.141 310.5
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.145 278.4
PbS (mp-21276) <1 1 0> <1 0 0> 0.161 206.5
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.164 298.3
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.171 233.6
Ni (mp-23) <1 1 0> <1 0 0> 0.172 206.5
BN (mp-984) <0 0 1> <1 1 0> 0.178 175.2
BN (mp-984) <1 0 0> <0 0 1> 0.179 232.0
AlN (mp-661) <1 0 1> <1 0 0> 0.180 289.0
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.188 232.0
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.189 123.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.191 185.6
Cu (mp-30) <1 0 0> <0 0 1> 0.191 232.0
Al (mp-134) <1 0 0> <1 0 1> 0.202 248.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.203 324.7
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.213 223.7
Mg (mp-153) <1 0 0> <1 1 1> 0.222 149.2
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.222 248.4
Te2W (mp-22693) <1 0 0> <1 1 1> 0.236 298.3
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.265 175.2
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.289 310.5
GaN (mp-804) <1 0 0> <1 1 1> 0.306 149.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.307 139.2
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.320 248.4
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.330 310.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.335 232.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.339 232.0
C (mp-48) <1 0 0> <0 0 1> 0.345 232.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.357 247.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.369 232.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.380 232.0
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.390 289.0
CdS (mp-672) <1 0 1> <1 1 1> 0.395 223.7
Al (mp-134) <1 1 1> <0 0 1> 0.405 139.2
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.407 223.7
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.407 175.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.438 123.9
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.456 123.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
332 162 162 0 0 0
162 444 29 0 0 0
162 29 444 0 0 0
0 0 0 34 0 0
0 0 0 0 78 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.5 -1.5 0 0 0
-1.5 2.8 0.4 0 0 0
-1.5 0.4 2.8 0 0 0
0 0 0 29.6 0 0
0 0 0 0 12.8 0
0 0 0 0 0 12.8
Shear Modulus GV
96 GPa
Bulk Modulus KV
214 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
214 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
214 GPa
Elastic Anisotropy
1.93
Poisson's Ratio
0.33

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.79732 -0.45198 -0.45198 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 1.71027
0.00000 0.00000 0.00000 0.00000 1.71027 0.00000
Piezoelectric Modulus ‖eijmax
1.71027 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
10.83 0.00 0.00
0.00 10.90 0.00
0.00 0.00 10.90
Dielectric Tensor εij (total)
22.21 0.00 0.00
0.00 58.92 0.00
0.00 0.00 58.92
Polycrystalline dielectric constant εpoly
(electronic contribution)
10.87
Polycrystalline dielectric constant εpoly
(total)
46.68
Refractive Index n
3.30
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbCrO4 (mp-765437) 0.1452 0.006 3
Ta2CoO6 (mp-619808) 0.1528 0.000 3
TaRhO4 (mp-760402) 0.0908 0.017 3
TaCrO4 (mp-766842) 0.1566 0.000 3
TaVO4 (mp-772246) 0.1471 0.000 3
Ta2CrNO5 (mp-782717) 0.1958 0.068 4
LiFe3(OF3)2 (mp-779990) 0.1894 0.005 4
LiV3(OF3)2 (mp-868491) 0.2041 0.000 4
Ta2CrNO5 (mp-849938) 0.1943 0.071 4
Ta2CrNO5 (mp-849504) 0.1675 0.065 4
MoO2 (mp-715509) 0.1744 0.000 2
VO2 (mp-714875) 0.1753 0.000 2
MoO2 (mp-715476) 0.1674 0.000 2
MoO2 (mp-715550) 0.1817 0.037 2
WO2 (mp-715508) 0.1612 0.030 2
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: Nb_pv Rh_pv O
Final Energy/Atom
-7.9641 eV
Corrected Energy
-101.1869 eV
-101.1869 eV = -95.5686 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)