material

Ti3Rh5

ID:

mp-17413

DOI:

10.17188/1192496


Tags: Rhodium titanium (5/3)

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
-0.785 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
9.26 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
Pbam [55]
Hall
-P 2 2ab
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]
AlN (mp-661) <1 1 1> <1 0 0> 0.008 57.1
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.008 285.5
GaTe (mp-542812) <1 0 1> <0 1 1> 0.023 97.9
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.026 71.8
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.034 228.4
Ag (mp-124) <1 1 0> <0 1 1> 0.041 48.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.051 228.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.065 44.8
Au (mp-81) <1 1 0> <0 1 1> 0.070 48.9
Te2W (mp-22693) <0 1 1> <0 1 0> 0.071 174.0
C (mp-48) <1 1 1> <0 1 0> 0.075 304.6
CdS (mp-672) <0 0 1> <1 0 0> 0.076 228.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.077 89.7
TiO2 (mp-390) <1 1 0> <0 0 1> 0.078 156.9
Si (mp-149) <1 0 0> <0 0 1> 0.079 89.7
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.084 285.5
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.085 306.7
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.087 156.9
AlN (mp-661) <0 0 1> <0 0 1> 0.098 67.2
Cu (mp-30) <1 1 0> <0 1 1> 0.099 146.8
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.113 61.3
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.113 171.3
C (mp-48) <1 0 1> <0 0 1> 0.116 201.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.124 67.2
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.128 184.0
BN (mp-984) <0 0 1> <0 0 1> 0.132 201.7
Al (mp-134) <1 1 0> <1 0 1> 0.137 184.0
AlN (mp-661) <1 0 0> <1 0 0> 0.138 171.3
LiTaO3 (mp-3666) <1 0 1> <0 1 0> 0.142 304.6
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.144 306.7
NaCl (mp-22862) <1 1 0> <1 0 1> 0.145 184.0
Ge (mp-32) <1 1 1> <0 1 0> 0.152 174.0
SiC (mp-8062) <1 1 0> <1 0 1> 0.153 245.4
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.162 112.1
SiC (mp-7631) <1 1 0> <1 0 1> 0.173 245.4
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.178 146.8
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 0.187 306.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.192 300.9
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.197 285.5
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.199 171.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.201 57.1
Mg (mp-153) <1 1 1> <0 0 1> 0.210 89.7
BN (mp-984) <1 0 0> <1 1 0> 0.213 287.2
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.214 114.2
PbS (mp-21276) <1 1 0> <0 1 0> 0.227 304.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.228 67.2
Au (mp-81) <1 1 1> <0 1 1> 0.234 244.7
GaAs (mp-2534) <1 1 1> <0 1 0> 0.240 174.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.245 67.2
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.251 228.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
324 130 162 0 0 0
130 316 178 0 0 0
162 178 265 0 0 0
0 0 0 90 0 0
0 0 0 0 91 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
4.5 -0.5 -2.4 0 0 0
-0.5 5.1 -3.2 0 0 0
-2.4 -3.2 7.4 0 0 0
0 0 0 11.1 0 0
0 0 0 0 11 0
0 0 0 0 0 21.2
Shear Modulus GV
75 GPa
Bulk Modulus KV
205 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
205 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
205 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Rh_pv
Final Energy/Atom
-8.3403 eV
Corrected Energy
-133.4446 eV
-133.4446 eV = -133.4446 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105957

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)