material

TiRh

ID:

mp-2583

DOI:

10.17188/1201060


Tags: Rhodium titanium (1/1)

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
-0.745 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
8.32 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.000 80.0
InP (mp-20351) <1 0 0> <0 0 1> 0.005 35.6
CdS (mp-672) <1 0 1> <0 0 1> 0.006 97.8
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.012 228.3
C (mp-66) <1 0 0> <0 0 1> 0.025 115.6
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.035 161.4
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.038 161.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.047 71.1
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.051 84.1
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.068 168.1
Cu (mp-30) <1 1 1> <1 0 0> 0.072 90.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.073 44.5
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.081 168.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.083 191.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.083 191.7
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.083 272.4
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.085 121.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.089 177.8
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.094 213.4
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.095 312.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.100 44.5
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.102 161.4
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.104 256.9
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.109 131.2
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.110 115.6
CdS (mp-672) <1 0 0> <1 1 0> 0.114 28.5
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.115 90.8
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.117 134.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.125 44.5
WS2 (mp-224) <1 0 0> <1 1 0> 0.130 313.9
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.132 282.4
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.133 215.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.137 160.0
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.139 174.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.144 191.7
Si (mp-149) <1 1 0> <1 0 0> 0.144 211.9
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.146 211.9
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.146 124.5
AlN (mp-661) <1 0 1> <1 0 0> 0.154 70.6
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.166 252.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.166 228.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.167 35.6
PbS (mp-21276) <1 1 1> <1 0 0> 0.167 252.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.168 80.0
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.180 128.4
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.181 80.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.188 228.6
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.201 50.5
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.209 128.4
GaSe (mp-1943) <1 0 1> <1 0 0> 0.209 272.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
259 142 162 0 0 0
142 259 162 0 0 0
162 162 255 0 0 0
0 0 0 50 0 0
0 0 0 0 50 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
6.8 -1.7 -3.3 0 0 0
-1.7 6.8 -3.3 0 0 0
-3.3 -3.3 8 0 0 0
0 0 0 20.1 0 0
0 0 0 0 20.1 0
0 0 0 0 0 21.7
Shear Modulus GV
50 GPa
Bulk Modulus KV
190 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
189 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
190 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Rh_pv
Final Energy/Atom
-8.3689 eV
Corrected Energy
-33.4754 eV
-33.4754 eV = -33.4754 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105952
  • 650489
  • 650474
  • 650478
  • 105951

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)