material

TaSbRu

ID:

mp-31454

DOI:

10.17188/1205669


Tags: Tantalum ruthenium antimonide (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
-0.443 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
11.29 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.896 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 107123 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
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.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 38.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 54.2
CdS (mp-672) <0 0 1> <1 1 1> 0.000 199.3
C (mp-66) <1 1 0> <1 1 0> 0.001 54.2
C (mp-66) <1 1 1> <1 1 1> 0.001 66.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.001 345.2
SiC (mp-7631) <1 1 0> <1 1 0> 0.001 162.7
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.004 66.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.010 38.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.010 54.2
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.010 66.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.016 306.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.018 38.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.019 54.2
InAs (mp-20305) <1 1 1> <1 1 1> 0.019 66.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.024 306.9
SiC (mp-7631) <1 0 1> <1 0 0> 0.033 191.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.048 38.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.048 54.2
CdSe (mp-2691) <1 1 1> <1 1 1> 0.048 66.4
Mg (mp-153) <0 0 1> <1 0 0> 0.048 306.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.050 306.9
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.063 191.8
Al (mp-134) <1 1 1> <1 1 1> 0.073 199.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.074 199.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.084 38.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.084 54.2
GaSb (mp-1156) <1 1 1> <1 1 1> 0.084 66.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.085 306.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.086 306.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.089 153.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.121 66.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.123 66.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.126 153.4
GaN (mp-804) <1 1 1> <1 0 0> 0.142 153.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.142 38.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.143 54.2
PbSe (mp-2201) <1 1 1> <1 1 1> 0.143 66.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.147 191.8
AlN (mp-661) <0 0 1> <1 1 1> 0.156 265.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.169 199.3
SiC (mp-8062) <1 1 1> <1 0 0> 0.170 268.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.173 115.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.176 162.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.176 153.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.177 162.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.177 199.3
C (mp-66) <1 0 0> <1 1 0> 0.184 271.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.203 268.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.213 199.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
266 130 130 0 0 0
130 266 130 0 0 0
130 130 266 0 0 0
0 0 0 72 0 0
0 0 0 0 72 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.8 -1.8 0 0 0
-1.8 5.5 -1.8 0 0 0
-1.8 -1.8 5.5 0 0 0
0 0 0 13.9 0 0
0 0 0 0 13.9 0
0 0 0 0 0 13.9
Shear Modulus GV
70 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
175 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.32

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -1.16173 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -1.16173 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -1.16173
Piezoelectric Modulus ‖eijmax
1.16173 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
19.56 0.00 0.00
0.00 19.56 0.00
0.00 0.00 19.56
Dielectric Tensor εij (total)
32.05 0.00 0.00
0.00 32.05 0.00
0.00 0.00 32.05
Polycrystalline dielectric constant εpoly
(electronic contribution)
19.56
Polycrystalline dielectric constant εpoly
(total)
32.05
Refractive Index n
4.42
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbFeSb (mp-9437) 0.0000 0.000 3
CdSbAu (mp-16246) 0.0000 0.000 3
MgSbPt (mp-10184) 0.0000 0.000 3
TbSbPt (mp-16313) 0.0000 0.000 3
DyNiSb (mp-4510) 0.0000 0.000 3
K2Se (mp-8426) 0.0000 0.000 2
In2Au (mp-22154) 0.0000 0.000 2
CeO2 (mp-20194) 0.0000 0.000 2
PrO2 (mp-1302) 0.0000 0.087 2
Li2S (mp-1153) 0.0000 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 Sb Ru_pv
Final Energy/Atom
-8.7994 eV
Corrected Energy
-26.3981 eV
Uncorrected energy = -26.3981 eV Corrected energy = -26.3981 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107123
Submitted by
User remarks:
  • Tantalum ruthenium antimonide (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)