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TaSbO4

Alexandria ALEX

Alex-ID: agm005221582 · Space group: Pnna (#52)

Alexandria Database API

Basic Information

Formula
TaSbO4
Alex-ID
agm005221582
Elements
3
Sites
24
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
419.38
ų
Cell a
6.2404
Å
Cell b
6.4778
Å
Cell c
10.3746
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSbO4
Ta
4.00 · 16.7%
Sb
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.2030
eV/atom
Formation energy
-2.5101
eV/atom
Corrected total energy
-203.4742
eV
Raw total energy
-192.2375
eV

Electronic Structure

Indirect band gap
2.3713
eV
Direct band gap
2.3713
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_937_spg52

Decomposition

TaSbO4

Computed at

2023-05-10 00:39:39.631780

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: agm005221582).

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 agm005221582
data_agm005221582
_cell_length_a     6.24041
_cell_length_b     6.47783
_cell_length_c     10.37456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       419.38442
_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
  Ta1 Ta 0.75000 0.99599 0.50000 1.00000
  Ta2 Ta 0.25000 0.00401 0.50000 1.00000
  Ta3 Ta 0.75000 0.50401 0.00000 1.00000
  Ta4 Ta 0.25000 0.49599 0.00000 1.00000
  Sb1 Sb 0.97776 0.75000 0.75000 1.00000
  Sb2 Sb 0.52224 0.75000 0.25000 1.00000
  Sb3 Sb 0.02224 0.25000 0.25000 1.00000
  Sb4 Sb 0.47776 0.25000 0.75000 1.00000
  O1 O 0.48149 0.70027 0.01994 1.00000
  O2 O 0.98149 0.29973 0.01994 1.00000
  O3 O 0.75504 0.94958 0.31079 1.00000
  O4 O 0.74496 0.94958 0.68921 1.00000
  O5 O 0.51851 0.20027 0.51994 1.00000
  O6 O 0.24496 0.44958 0.81079 1.00000
  O7 O 0.48149 0.79973 0.48006 1.00000
  O8 O 0.25504 0.05042 0.31079 1.00000
  O9 O 0.98149 0.20027 0.48006 1.00000
  O10 O 0.01851 0.79973 0.51994 1.00000
  O11 O 0.25504 0.44958 0.18921 1.00000
  O12 O 0.24496 0.05042 0.68921 1.00000
  O13 O 0.51851 0.29973 0.98006 1.00000
  O14 O 0.75504 0.55042 0.18921 1.00000
  O15 O 0.01851 0.70027 0.98006 1.00000
  O16 O 0.74496 0.55042 0.81079 1.00000
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