material

SbRh2

ID:

mp-21359

DOI:

10.17188/1196805


Tags: Rhodium antimonide (2/1)

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
-0.371 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
10.94 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]
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.023 246.9
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.035 329.6
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.041 141.2
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.043 168.1
CdS (mp-672) <0 0 1> <0 0 1> 0.048 123.5
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.069 34.0
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.082 174.2
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.094 329.6
WS2 (mp-224) <1 0 1> <1 1 0> 0.096 232.3
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.107 336.2
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.112 222.2
C (mp-66) <1 1 0> <0 0 1> 0.122 197.5
Au (mp-81) <1 1 0> <0 0 1> 0.128 24.7
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.128 47.1
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.130 222.2
AlN (mp-661) <1 1 1> <0 0 1> 0.136 197.5
C (mp-48) <0 0 1> <0 1 1> 0.136 42.0
AlN (mp-661) <1 0 0> <0 1 1> 0.137 126.1
SiC (mp-11714) <0 0 1> <1 0 1> 0.138 265.8
AlN (mp-661) <1 0 1> <0 0 1> 0.142 123.5
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 0.144 336.2
Mg (mp-153) <1 1 1> <0 1 0> 0.162 272.0
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.166 47.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.172 321.0
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.174 306.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.174 172.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.175 172.8
GaN (mp-804) <0 0 1> <0 1 0> 0.178 136.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.193 123.5
Ge (mp-32) <1 1 0> <1 0 0> 0.202 47.1
Ag (mp-124) <1 1 0> <0 0 1> 0.204 24.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.205 172.8
GaAs (mp-2534) <1 1 0> <1 0 0> 0.209 47.1
C (mp-48) <1 1 0> <0 0 1> 0.218 98.8
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.219 232.3
InSb (mp-20012) <1 1 0> <1 0 0> 0.224 188.3
Au (mp-81) <1 0 0> <0 0 1> 0.227 123.5
LiF (mp-1138) <1 1 0> <1 0 0> 0.228 47.1
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.232 47.1
CdTe (mp-406) <1 1 0> <1 0 0> 0.237 188.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.238 94.2
BN (mp-984) <1 0 1> <0 1 0> 0.241 238.0
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.248 170.0
GaTe (mp-542812) <1 0 1> <0 0 1> 0.254 98.8
GaN (mp-804) <1 1 1> <0 1 0> 0.264 272.0
GaSe (mp-1943) <0 0 1> <1 0 0> 0.264 188.3
BN (mp-984) <1 1 1> <0 0 1> 0.270 172.8
Ni (mp-23) <1 1 1> <0 0 1> 0.276 148.1
GaTe (mp-542812) <1 0 0> <0 1 0> 0.283 136.0
InP (mp-20351) <1 1 0> <0 0 1> 0.299 49.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
194 121 139 0 0 0
121 277 148 0 0 0
139 148 268 0 0 0
0 0 0 42 0 0
0 0 0 0 60 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
8.9 -2 -3.5 0 0 0
-2 5.6 -2.1 0 0 0
-3.5 -2.1 6.7 0 0 0
0 0 0 23.5 0 0
0 0 0 0 16.6 0
0 0 0 0 0 21.2
Shear Modulus GV
52 GPa
Bulk Modulus KV
173 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
166 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
169 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Rh_pv Sb
Final Energy/Atom
-6.6449 eV
Corrected Energy
-79.7390 eV
-79.7390 eV = -79.7390 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42960
  • 650253

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)