material

Sb3Rh

ID:

mp-2395

DOI:

10.17188/1199824


Tags: Rhodium antimonide (1/3)

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
-0.402 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
7.54 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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
Crystal System
cubic

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]
InSb (mp-20012) <1 1 0> <1 1 0> 0.000 124.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.000 124.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.000 87.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.000 87.9
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.002 263.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.004 87.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.007 152.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.027 152.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.041 124.4
InP (mp-20351) <1 0 0> <1 0 0> 0.066 175.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.099 248.7
Au (mp-81) <1 0 0> <1 0 0> 0.102 87.9
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.132 124.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.132 87.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.220 87.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.221 248.7
Ag (mp-124) <1 0 0> <1 0 0> 0.222 87.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.284 248.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.292 248.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.304 175.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.322 124.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.325 152.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.330 124.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.335 87.9
Si (mp-149) <1 1 1> <1 1 1> 0.341 152.3
Si (mp-149) <1 1 0> <1 1 0> 0.346 124.4
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.348 263.8
AlN (mp-661) <1 1 0> <1 1 0> 0.349 248.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.435 248.7
Mg (mp-153) <1 0 0> <1 1 0> 0.473 248.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.530 175.9
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.537 263.8
GaP (mp-2490) <1 1 1> <1 0 0> 0.548 263.8
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.644 248.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.779 124.4
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.817 124.4
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.992 248.7
Al2O3 (mp-1143) <1 0 1> <1 0 0> 1.111 263.8
YAlO3 (mp-3792) <1 0 1> <1 1 0> 1.123 248.7
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 1.406 263.8
CsI (mp-614603) <1 1 0> <1 1 0> 2.429 248.7
YVO4 (mp-19133) <1 0 1> <1 0 0> 2.738 263.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
173 47 47 0 0 0
47 173 47 0 0 0
47 47 173 0 0 0
0 0 0 45 0 0
0 0 0 0 45 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
6.5 -1.4 -1.4 0 0 0
-1.4 6.5 -1.4 0 0 0
-1.4 -1.4 6.5 0 0 0
0 0 0 22.1 0 0
0 0 0 0 22.1 0
0 0 0 0 0 22.1
Shear Modulus GV
52 GPa
Bulk Modulus KV
89 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
7
U Values
--
Pseudopotentials
VASP PAW: Rh_pv Sb
Final Energy/Atom
-5.3328 eV
Corrected Energy
-85.3251 eV
-85.3251 eV = -85.3251 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 34049
  • 44716

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)