material

TaRh3

ID:

mp-1020

DOI:

10.17188/1186810


Tags: Rhodium thallium (3/1) Rhodium tantalum (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
-0.614 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
13.66 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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]
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.004 26.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.005 26.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.006 30.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.006 43.1
InP (mp-20351) <1 1 1> <1 1 1> 0.009 184.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.009 76.2
Mg (mp-153) <0 0 1> <1 1 1> 0.010 26.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.014 137.2
Mg (mp-153) <1 0 0> <1 1 0> 0.016 150.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.019 76.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.027 61.0
WS2 (mp-224) <1 1 1> <1 1 1> 0.029 79.2
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.034 237.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.043 30.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.046 43.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.054 172.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.057 184.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.059 76.2
C (mp-48) <1 0 0> <1 1 0> 0.060 172.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.066 137.2
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.092 237.1
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.104 129.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.104 105.6
WS2 (mp-224) <1 1 0> <1 1 0> 0.110 237.1
Ni (mp-23) <1 0 0> <1 0 0> 0.114 61.0
Mg (mp-153) <1 1 0> <1 1 0> 0.120 86.2
Ag (mp-124) <1 0 0> <1 0 0> 0.121 137.2
Ag (mp-124) <1 1 0> <1 1 0> 0.128 194.0
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.140 79.2
GaN (mp-804) <1 0 0> <1 1 0> 0.170 150.9
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.176 52.8
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.178 258.7
Mg (mp-153) <1 1 1> <1 1 1> 0.193 211.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.196 335.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.202 43.1
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.216 107.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.227 76.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.232 61.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.238 184.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.246 86.2
CsI (mp-614603) <1 1 1> <1 1 1> 0.250 105.6
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.255 194.0
PbS (mp-21276) <1 1 1> <1 1 1> 0.259 184.8
Ni (mp-23) <1 1 0> <1 1 0> 0.262 194.0
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.262 301.8
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.263 152.4
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.271 323.4
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.277 289.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.280 167.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.280 86.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
412 184 184 0 0 0
184 412 184 0 0 0
184 184 412 0 0 0
0 0 0 186 0 0
0 0 0 0 186 0
0 0 0 0 0 186
Compliance Tensor Sij (10-12Pa-1)
3.4 -1 -1 0 0 0
-1 3.4 -1 0 0 0
-1 -1 3.4 0 0 0
0 0 0 5.4 0 0
0 0 0 0 5.4 0
0 0 0 0 0 5.4
Shear Modulus GV
157 GPa
Bulk Modulus KV
260 GPa
Shear Modulus GR
148 GPa
Bulk Modulus KR
260 GPa
Shear Modulus GVRH
153 GPa
Bulk Modulus KVRH
260 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Rh_pv Ta_pv
Final Energy/Atom
-9.0896 eV
Corrected Energy
-36.3586 eV
-36.3586 eV = -36.3586 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105939
  • 650420

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)