material

SbRh

ID:

mp-20619

DOI:

10.17188/1195753


Tags: Rhodium(III) antimonide Rhodium antimonide

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
-0.505 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
9.79 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
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 ↑ ↓

  • 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]
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.006 139.0
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.014 350.2
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.014 301.9
C (mp-48) <1 1 0> <0 1 0> 0.030 100.6
SrTiO3 (mp-4651) <1 1 1> <0 1 1> 0.036 69.2
GaP (mp-2490) <1 1 0> <0 1 0> 0.039 301.9
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.060 46.3
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.061 251.6
KCl (mp-23193) <1 1 0> <1 0 0> 0.068 116.7
C (mp-48) <1 1 1> <0 1 0> 0.070 100.6
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.072 350.2
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.072 273.4
GaP (mp-2490) <1 0 0> <0 1 0> 0.076 150.9
Mg (mp-153) <1 0 1> <0 1 0> 0.083 75.5
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.084 150.9
LaF3 (mp-905) <1 0 1> <1 1 0> 0.106 139.0
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.109 150.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.109 189.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.115 284.7
AlN (mp-661) <1 0 0> <0 1 0> 0.121 125.8
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.121 172.9
MgO (mp-1265) <1 1 0> <1 0 0> 0.127 77.8
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.133 94.9
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.136 194.5
Te2W (mp-22693) <1 0 1> <0 1 0> 0.138 100.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.140 155.6
GaN (mp-804) <1 0 1> <0 1 0> 0.141 75.5
Si (mp-149) <1 0 0> <0 1 0> 0.147 150.9
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.148 194.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.153 189.8
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.155 150.9
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.159 319.0
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.171 272.3
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.173 176.1
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.192 91.1
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.194 226.4
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.199 100.6
NdGaO3 (mp-3196) <1 1 1> <0 1 1> 0.201 69.2
Mg (mp-153) <1 0 0> <1 0 1> 0.202 182.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.204 260.9
InP (mp-20351) <1 0 0> <0 0 1> 0.207 71.2
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.210 284.7
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.223 231.7
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.225 155.6
SiO2 (mp-6930) <1 1 0> <0 1 1> 0.230 242.0
Cu (mp-30) <1 1 1> <1 0 0> 0.230 272.3
AlN (mp-661) <0 0 1> <1 0 0> 0.238 272.3
Cu (mp-30) <1 0 0> <1 1 0> 0.239 231.7
GaTe (mp-542812) <1 0 0> <0 1 0> 0.239 226.4
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.250 311.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
203 103 127 0 0 0
103 169 98 0 0 0
127 98 197 0 0 0
0 0 0 63 0 0
0 0 0 0 78 0
0 0 0 0 0 77
Compliance Tensor Sij (10-12Pa-1)
9.3 -3 -4.5 0 0 0
-3 9.3 -2.7 0 0 0
-4.5 -2.7 9.3 0 0 0
0 0 0 15.8 0 0
0 0 0 0 12.9 0
0 0 0 0 0 13
Shear Modulus GV
60 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
135 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Rh_pv Sb
Final Energy/Atom
-6.2417 eV
Corrected Energy
-49.9335 eV
-49.9335 eV = -49.9335 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 650244
  • 650252
  • 76621
  • 991

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)