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TaSbO4

Alexandria ALEX

Alex-ID: agm002173733 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TaSbO4
Alex-ID
agm002173733
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
172.00
ų
Cell a
3.9492
Å
Cell b
5.8144
Å
Cell c
7.7462
Å
α angle
90.00
°
β angle
104.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSbO4
Sb
2.00 · 16.7%
O
8.00 · 66.7%
Ta
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-2.6631
eV/atom
Corrected total energy
-103.5724
eV
Raw total energy
-97.9540
eV

Electronic Structure

Indirect band gap
2.7264
eV
Direct band gap
2.9031
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_38_spg36

Decomposition

TaSbO4

Computed at

2018-06-15 18:27:40

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002173733).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002173733
data_agm002173733
_cell_length_a     3.94919
_cell_length_b     5.81442
_cell_length_c     7.74617
_cell_angle_alpha  90.00000
_cell_angle_beta   104.76527
_cell_angle_gamma  90.00000
_cell_volume       171.99590
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sb1 Sb 0.82285 0.71284 0.64570 1.00000
  Sb2 Sb 0.17715 0.21284 0.35430 1.00000
  O1 O 0.89904 0.36818 0.79820 1.00000
  O2 O 0.69592 0.60042 0.39163 1.00000
  O3 O 0.67754 0.07101 0.35503 1.00000
  O4 O 0.51131 0.53891 0.02265 1.00000
  O5 O 0.48869 0.03891 0.97735 1.00000
  O6 O 0.32246 0.57101 0.64497 1.00000
  O7 O 0.30408 0.10042 0.60837 1.00000
  O8 O 0.10096 0.86818 0.20180 1.00000
  Ta1 Ta 0.58878 0.79344 0.17748 1.00000
  Ta2 Ta 0.41122 0.29344 0.82252 1.00000
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