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CaSb2O5

Alexandria ALEX

Alex-ID: agm005234427 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
CaSb2O5
Alex-ID
agm005234427
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
274.41
ų
Cell a
3.8539
Å
Cell b
5.1843
Å
Cell c
13.7347
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSb2O5
Ca
2.00 · 12.5%
Sb
4.00 · 25.0%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2837
eV/atom
Formation energy
-2.0507
eV/atom
Corrected total energy
-102.8861
eV
Raw total energy
-95.8632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0482
eV
DOS at Fermi level
2.1775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_18_spg59

Decomposition

Sb2O3 Ca2Sb2O7

Computed at

2023-05-07 09:45:14.957828

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: agm005234427).

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 agm005234427
data_agm005234427
_cell_length_a     3.85388
_cell_length_b     5.18425
_cell_length_c     13.73472
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.41305
_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
  Ca1 Ca 0.50000 0.40818 0.00000 1.00000
  Ca2 Ca 0.00000 0.59182 0.50000 1.00000
  Sb1 Sb 0.00000 0.92910 0.86307 1.00000
  Sb2 Sb 0.50000 0.07090 0.63693 1.00000
  Sb3 Sb 0.50000 0.07090 0.36307 1.00000
  Sb4 Sb 0.00000 0.92910 0.13693 1.00000
  O1 O 0.50000 0.91239 0.50000 1.00000
  O2 O 0.00000 0.08761 0.00000 1.00000
  O3 O 0.50000 0.04974 0.83927 1.00000
  O4 O 0.00000 0.95026 0.66073 1.00000
  O5 O 0.50000 0.04974 0.16073 1.00000
  O6 O 0.00000 0.95026 0.33927 1.00000
  O7 O 0.00000 0.57338 0.10122 1.00000
  O8 O 0.50000 0.42662 0.39878 1.00000
  O9 O 0.50000 0.42662 0.60122 1.00000
  O10 O 0.00000 0.57338 0.89878 1.00000
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