material

Rh3W

ID:

mp-30866

DOI:

10.17188/1205221


Tags: Rhodium tungsten (3/1)

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
-0.275 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
14.09 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 26.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 26.4
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.003 218.4
Mg (mp-153) <1 1 1> <1 0 0> 0.012 121.3
InP (mp-20351) <1 1 1> <0 0 1> 0.016 185.0
Mg (mp-153) <0 0 1> <0 0 1> 0.018 26.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.024 121.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.026 194.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.034 79.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.042 121.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.044 194.1
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.055 126.1
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.055 218.4
WS2 (mp-224) <1 1 0> <1 0 0> 0.058 315.5
LiF (mp-1138) <1 0 0> <1 0 1> 0.060 251.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.062 97.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.071 194.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.072 185.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.080 105.7
TiO2 (mp-390) <1 0 1> <1 1 1> 0.088 198.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.089 291.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.098 237.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.111 79.3
GaTe (mp-542812) <1 0 0> <0 0 1> 0.113 317.1
GaN (mp-804) <1 1 1> <1 0 0> 0.130 121.3
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.152 218.4
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.161 52.9
Si (mp-149) <1 1 0> <1 0 0> 0.188 169.9
BN (mp-984) <1 1 0> <1 1 0> 0.189 168.1
ZnO (mp-2133) <1 1 1> <1 0 1> 0.189 287.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.193 169.9
Mg (mp-153) <1 1 0> <1 0 1> 0.197 143.5
CsI (mp-614603) <1 1 1> <0 0 1> 0.209 105.7
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.211 185.0
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.211 169.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.217 185.0
Te2W (mp-22693) <0 1 0> <1 0 0> 0.217 218.4
MgO (mp-1265) <1 1 1> <1 1 1> 0.220 347.5
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.226 218.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.233 97.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.246 315.5
Te2W (mp-22693) <0 0 1> <1 0 1> 0.250 179.4
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.312 48.5
CdS (mp-672) <1 1 1> <1 1 0> 0.312 210.1
Si (mp-149) <1 0 0> <1 0 0> 0.314 121.3
CdS (mp-672) <0 0 1> <0 0 1> 0.314 105.7
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.316 210.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.333 121.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.340 169.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.345 185.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
457 181 190 0 0 -0
181 457 190 0 0 0
190 190 513 0 0 -0
0 0 0 118 0 0
0 0 0 0 118 0
-0 -0 -0 0 0 138
Compliance Tensor Sij (10-12Pa-1)
2.8 -0.8 -0.7 0 0 0
-0.8 2.8 -0.7 0 0 0
-0.7 -0.7 2.5 0 0 0
0 0 0 8.4 0 0
0 0 0 0 8.4 0
0 0 0 0 0 7.2
Shear Modulus GV
133 GPa
Bulk Modulus KV
283 GPa
Shear Modulus GR
131 GPa
Bulk Modulus KR
282 GPa
Shear Modulus GVRH
132 GPa
Bulk Modulus KVRH
283 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Rh_pv W_pv
Final Energy/Atom
-9.0272 eV
Corrected Energy
-72.2173 eV
-72.2173 eV = -72.2173 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105970

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)