material

Ta3Sb

ID:

mp-541

DOI:

10.17188/1264904


Tags: Tantalum antimonide (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
-0.101 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
14.80 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
Pm3n [223]
Hall
-P 4n 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]
Mg (mp-153) <0 0 1> <1 1 1> 0.020 341.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.049 253.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.055 56.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.062 253.1
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.078 194.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.088 253.1
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.107 318.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.116 194.8
InP (mp-20351) <1 0 0> <1 0 0> 0.117 140.6
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.120 309.3
BN (mp-984) <0 0 1> <1 1 1> 0.122 48.7
Au (mp-81) <1 0 0> <1 0 0> 0.133 140.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.140 194.8
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.144 159.1
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.148 194.8
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.150 225.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.154 112.5
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.154 159.1
AlN (mp-661) <1 0 0> <1 0 0> 0.162 253.1
Cu (mp-30) <1 1 0> <1 1 0> 0.170 318.2
Cu (mp-30) <1 0 0> <1 0 0> 0.182 225.0
C (mp-48) <1 0 0> <1 0 0> 0.191 253.1
Mg (mp-153) <1 0 0> <1 0 0> 0.200 84.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.231 278.4
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.245 278.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.272 309.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.275 194.8
Al (mp-134) <1 1 1> <1 1 1> 0.276 194.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.279 253.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.288 225.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.290 253.1
Ni (mp-23) <1 1 0> <1 1 0> 0.291 159.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.295 119.3
Ag (mp-124) <1 0 0> <1 0 0> 0.302 140.6
Ni (mp-23) <1 0 0> <1 0 0> 0.312 112.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.334 357.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.351 253.1
TiO2 (mp-390) <1 0 0> <1 1 1> 0.355 146.1
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.357 243.5
GaN (mp-804) <1 0 0> <1 0 0> 0.378 84.4
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.388 309.3
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.389 278.4
InAs (mp-20305) <1 1 1> <1 1 1> 0.437 194.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.439 112.5
TiO2 (mp-390) <1 0 1> <1 0 0> 0.440 281.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.448 159.1
GaN (mp-804) <0 0 1> <1 1 0> 0.459 318.2
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.465 253.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.468 196.9
C (mp-48) <1 1 0> <1 1 0> 0.469 198.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
353 101 101 0 0 0
101 353 101 0 0 0
101 101 353 0 0 0
0 0 0 64 0 0
0 0 0 0 64 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.7 -0.7 0 0 0
-0.7 3.3 -0.7 0 0 0
-0.7 -0.7 3.3 0 0 0
0 0 0 15.6 0 0
0 0 0 0 15.6 0
0 0 0 0 0 15.6
Shear Modulus GV
89 GPa
Bulk Modulus KV
185 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
185 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
185 GPa
Elastic Anisotropy
0.57
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Sb Ta_pv
Final Energy/Atom
-10.0221 eV
Corrected Energy
-80.1769 eV
-80.1769 eV = -80.1769 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 651601
  • 52310

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)