material

TaSb2

ID:

mp-11697

DOI:

10.17188/1188289


Tags: Tantalum antimonide (1/2)

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
-0.147 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
10.20 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
WS2 (mp-224) <1 1 0> <1 0 -1> 0.007 314.6
LiAlO2 (mp-3427) <1 1 0> <1 0 -1> 0.016 139.8
BN (mp-984) <1 0 0> <1 0 0> 0.033 154.9
PbS (mp-21276) <1 1 0> <0 0 1> 0.041 152.9
LaF3 (mp-905) <1 1 0> <1 0 -1> 0.047 279.6
MgO (mp-1265) <1 1 0> <0 0 1> 0.059 76.4
C (mp-48) <1 0 1> <1 0 0> 0.073 278.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.088 152.9
KCl (mp-23193) <1 1 0> <0 0 1> 0.094 114.6
BN (mp-984) <1 1 1> <1 0 0> 0.145 340.8
YAlO3 (mp-3792) <0 1 0> <1 0 -1> 0.146 349.6
GaSe (mp-1943) <1 0 0> <0 0 1> 0.162 267.5
GaSe (mp-1943) <0 0 1> <1 1 0> 0.176 243.1
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.176 229.3
YAlO3 (mp-3792) <1 1 0> <1 0 -1> 0.189 279.6
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.194 288.2
Mg (mp-153) <0 0 1> <1 0 0> 0.207 278.8
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.213 229.3
CdWO4 (mp-19387) <0 1 1> <1 0 -1> 0.217 244.7
TePb (mp-19717) <1 1 1> <1 0 1> 0.220 300.8
SiC (mp-7631) <0 0 1> <1 0 1> 0.223 300.8
GaN (mp-804) <0 0 1> <1 0 1> 0.223 180.5
Mg (mp-153) <1 1 0> <0 0 1> 0.228 114.6
SiC (mp-11714) <0 0 1> <1 0 1> 0.229 300.8
InP (mp-20351) <1 1 0> <0 0 1> 0.253 152.9
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.259 154.9
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.264 149.8
ZrO2 (mp-2858) <0 1 1> <1 0 -1> 0.270 314.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.276 267.5
GaN (mp-804) <1 1 0> <0 0 1> 0.280 114.6
Si (mp-149) <1 1 0> <0 0 1> 0.281 343.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.294 343.9
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.301 152.9
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.321 305.7
AlN (mp-661) <0 0 1> <1 1 1> 0.322 288.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.323 216.9
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.340 216.9
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.344 180.5
CdTe (mp-406) <1 1 1> <1 0 1> 0.353 300.8
MgF2 (mp-1249) <1 0 1> <1 0 -1> 0.358 104.9
Ge(Bi3O5)4 (mp-23352) <1 1 0> <0 0 1> 0.360 152.9
PbSe (mp-2201) <1 0 0> <1 0 -1> 0.366 349.6
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.368 299.6
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.369 288.2
GaSb (mp-1156) <1 0 0> <1 0 -1> 0.379 349.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.382 278.8
InSb (mp-20012) <1 1 1> <1 0 1> 0.385 300.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.393 216.9
CdSe (mp-2691) <1 0 0> <1 0 -1> 0.398 349.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.399 216.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
219 69 52 0 -21 0
69 157 50 0 12 0
52 50 209 0 1 0
0 0 0 82 0 20
-21 12 1 0 77 0
0 0 0 20 0 80
Compliance Tensor Sij (10-12Pa-1)
5.7 -2.4 -0.9 0 1.9 0
-2.4 8 -1.3 0 -1.9 0
-0.9 -1.3 5.3 0 -0.1 0
0 0 0 13 0 -3.2
1.9 -1.9 -0.1 0 13.8 0
0 0 0 -3.2 0 13.3
Shear Modulus GV
75 GPa
Bulk Modulus KV
103 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
101 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
120
U Values
--
Pseudopotentials
VASP PAW: Sb Ta_pv
Final Energy/Atom
-6.8481 eV
Corrected Energy
-41.0888 eV
-41.0888 eV = -41.0888 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52311

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)