material

TiRh3

ID:

mp-1152

DOI:

10.17188/1188027


Tags: Rhodium titanium (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
-0.625 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
10.28 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]
SiC (mp-7631) <1 0 1> <1 0 0> 0.005 238.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.006 29.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.007 42.2
Si (mp-149) <1 0 0> <1 0 0> 0.009 29.8
Si (mp-149) <1 1 0> <1 1 0> 0.010 42.2
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.012 313.2
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.030 283.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.031 134.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.032 63.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.033 189.8
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.034 223.7
BN (mp-984) <0 0 1> <1 1 1> 0.036 103.3
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.041 283.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.043 134.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.045 232.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.046 189.8
LaF3 (mp-905) <0 0 1> <1 1 1> 0.048 180.8
BN (mp-984) <1 1 0> <1 1 0> 0.049 168.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.066 168.7
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.076 223.7
Ni (mp-23) <1 1 0> <1 1 0> 0.093 189.8
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.098 295.3
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.108 313.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.109 77.5
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.112 223.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.112 63.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.118 232.0
Ge (mp-32) <1 0 0> <1 0 0> 0.122 134.2
Ge (mp-32) <1 1 0> <1 1 0> 0.131 189.8
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.139 298.2
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.145 253.5
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.155 189.8
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.162 84.4
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.165 316.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.198 42.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.198 63.3
Cu (mp-30) <1 0 0> <1 0 0> 0.209 119.3
Cu (mp-30) <1 1 0> <1 1 0> 0.224 168.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.226 164.0
Te2W (mp-22693) <1 0 0> <1 1 0> 0.240 295.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.243 74.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.248 134.2
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.259 283.3
BN (mp-984) <1 1 1> <1 0 0> 0.259 238.6
WS2 (mp-224) <1 0 1> <1 1 0> 0.261 274.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.266 189.8
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.266 343.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.280 328.1
Te2W (mp-22693) <0 1 0> <1 0 0> 0.284 268.4
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.295 298.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
349 171 171 0 0 0
171 349 171 0 0 0
171 171 349 0 0 0
0 0 0 166 0 0
0 0 0 0 166 0
0 0 0 0 0 166
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.4 -1.4 0 0 0
-1.4 4.2 -1.4 0 0 0
-1.4 -1.4 4.2 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 6
Shear Modulus GV
135 GPa
Bulk Modulus KV
230 GPa
Shear Modulus GR
123 GPa
Bulk Modulus KR
230 GPa
Shear Modulus GVRH
129 GPa
Bulk Modulus KVRH
230 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Rh_pv
Final Energy/Atom
-8.1110 eV
Corrected Energy
-32.4441 eV
-32.4441 eV = -32.4441 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 650482
  • 105955
  • 105956
  • 650493

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)