material

TaSiRh

ID:

mp-20436

DOI:

10.17188/1195557


Tags: Tantalum rhodium silicide (1/1/1)

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
NM
Formation Energy / Atom
-0.807 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
11.65 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 90435 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC
* Topological insulator
No Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
BN (mp-984) <0 0 1> <0 1 1> 0.021 147.1
SiC (mp-11714) <1 0 0> <0 1 0> 0.065 249.4
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.091 54.7
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.095 164.1
PbS (mp-21276) <1 1 1> <1 0 0> 0.095 188.7
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.105 106.0
CdTe (mp-406) <1 0 0> <1 1 0> 0.116 218.8
TiO2 (mp-390) <1 0 0> <0 1 1> 0.116 36.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.121 314.4
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.129 120.9
InSb (mp-20012) <1 0 0> <1 1 0> 0.132 218.8
CdS (mp-672) <1 1 0> <0 1 0> 0.141 249.4
C (mp-66) <1 0 0> <1 1 0> 0.156 218.8
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.158 109.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.161 314.4
C (mp-48) <1 0 0> <1 0 1> 0.170 212.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.172 72.6
GaTe (mp-542812) <0 0 1> <1 1 1> 0.186 299.0
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.195 277.1
LiF (mp-1138) <1 0 0> <1 1 0> 0.199 218.8
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.207 54.7
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.244 109.4
GaSe (mp-1943) <0 0 1> <0 1 0> 0.250 249.4
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.259 249.4
GaN (mp-804) <0 0 1> <0 0 1> 0.280 72.6
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.283 179.4
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.283 47.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.294 241.9
Ni (mp-23) <1 0 0> <1 1 0> 0.296 109.4
ZnO (mp-2133) <1 1 1> <0 1 0> 0.300 249.4
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.304 249.4
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.306 249.4
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.321 218.8
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.328 193.9
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.328 193.5
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.330 193.9
GaTe (mp-542812) <1 0 1> <0 1 0> 0.332 193.9
DyScO3 (mp-31120) <1 0 1> <0 1 1> 0.333 110.3
CdS (mp-672) <0 0 1> <0 0 1> 0.348 217.7
CsI (mp-614603) <1 0 0> <0 1 0> 0.354 249.4
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.368 249.4
GaTe (mp-542812) <1 0 0> <1 0 1> 0.377 265.0
PbS (mp-21276) <1 1 0> <0 1 1> 0.388 257.4
LaF3 (mp-905) <0 0 1> <1 1 0> 0.412 273.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.429 120.9
CsI (mp-614603) <1 1 1> <0 0 1> 0.447 217.7
AlN (mp-661) <1 1 1> <0 1 1> 0.447 257.4
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.460 169.3
CaCO3 (mp-3953) <1 0 0> <0 1 1> 0.460 257.4
TbScO3 (mp-31119) <1 0 1> <0 1 1> 0.460 110.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
362 143 188 0 0 0
143 411 173 0 0 0
188 173 338 0 0 0
0 0 0 129 0 0
0 0 0 0 149 0
0 0 0 0 0 124
Compliance Tensor Sij (10-12Pa-1)
4 -0.6 -1.9 0 0 0
-0.6 3.2 -1.3 0 0 0
-1.9 -1.3 4.7 0 0 0
0 0 0 7.8 0 0
0 0 0 0 6.7 0
0 0 0 0 0 8.1
Shear Modulus GV
121 GPa
Bulk Modulus KV
236 GPa
Shear Modulus GR
115 GPa
Bulk Modulus KR
235 GPa
Shear Modulus GVRH
118 GPa
Bulk Modulus KVRH
235 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbSiRh (mp-10470) 0.0391 0.000 3
NbSiIr (mp-21248) 0.0851 0.000 3
TaSiIr (mp-21316) 0.0802 0.000 3
VCoSi (mp-21371) 0.1441 0.000 3
VSiNi (mp-1095532) 0.1411 0.000 3
Na2LiGaAs2 (mp-9722) 0.4676 0.000 4
Na2LiAlP2 (mp-9719) 0.5125 0.000 4
K2LiInAs2 (mp-505431) 0.4466 0.000 4
K3Na2SnBi3 (mp-568329) 0.5059 0.000 4
K2NaInSb2 (mp-505767) 0.5337 0.000 4
YbH2 (mp-864603) 0.4001 0.000 2
CaH2 (mp-23713) 0.4214 0.000 2
SrH2 (mp-23714) 0.4169 0.000 2
Co2P (mp-22204) 0.4982 0.000 2
BaH2 (mp-23715) 0.4072 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ta_pv Si Rh_pv
Final Energy/Atom
-9.0463 eV
Corrected Energy
-108.5561 eV
Uncorrected energy = -108.5561 eV Corrected energy = -108.5561 eV

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 90435
Submitted by
User remarks:
  • Tantalum rhodium silicide (1/1/1)

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)