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Ca2Sb3O8

Alexandria ALEX

Alex-ID: agm005237782 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Sb3O8
Alex-ID
agm005237782
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.48
ų
Cell a
6.6531
Å
Cell b
6.6531
Å
Cell c
5.4445
Å
α angle
72.13
°
β angle
72.13
°
γ angle
61.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sb3O8
Ca
2.00 · 15.4%
Sb
3.00 · 23.1%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
-2.2375
eV/atom
Corrected total energy
-85.1238
eV
Raw total energy
-79.5055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_9_spg12

Decomposition

Sb2O3 Ca2Sb2O7 Sb

Computed at

2023-05-06 14:00:49.139917

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: agm005237782).

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 agm005237782
data_agm005237782
_cell_length_a     6.65307
_cell_length_b     6.65307
_cell_length_c     5.44451
_cell_angle_alpha  72.13284
_cell_angle_beta   72.13284
_cell_angle_gamma  61.87820
_cell_volume       198.47931
_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 0.71979 0.71979 0.34537 1.00000
  Ca2 Ca 0.28021 0.28021 0.65463 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.26744 0.73256 0.00000 1.00000
  Sb3 Sb 0.73256 0.26744 0.00000 1.00000
  O1 O 0.39535 0.39535 0.93194 1.00000
  O2 O 0.60465 0.60465 0.06806 1.00000
  O3 O 0.89385 0.89385 0.88952 1.00000
  O4 O 0.10615 0.10615 0.11048 1.00000
  O5 O 0.90708 0.31942 0.57397 1.00000
  O6 O 0.31942 0.90708 0.57397 1.00000
  O7 O 0.68058 0.09292 0.42603 1.00000
  O8 O 0.09292 0.68058 0.42603 1.00000
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