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BaCa5(SbO6)2

Alexandria ALEX

Alex-ID: agm010768352 · Space group: R3 (#146)

Basic Information

Formula
BaCa5(SbO6)2
Alex-ID
agm010768352
Elements
4
Sites
20
Space group
R3 (#146)
Crystal system
trigonal
Volume
292.01
ų
Cell a
5.9162
Å
Cell b
5.9176
Å
Cell c
10.2165
Å
α angle
90.05
°
β angle
106.78
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa5(SbO6)2
Ba
1.00 · 5.0%
Ca
5.00 · 25.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-2.7144
eV/atom
Corrected total energy
-133.9633
eV
Raw total energy
-125.5358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
15.6876
Total magnetisation
2.1498
μB

Additional Information

Prototype ID

AB2C5D12_24_spg146

Decomposition

Ca2Sb2O7 Ba3CaSb2O9 BaO10 CaO

Computed at

2024-05-09 00:52:15.529912

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: agm010768352).

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 agm010768352
data_agm010768352
_cell_length_a     5.91622
_cell_length_b     5.91758
_cell_length_c     10.21654
_cell_angle_alpha  90.05463
_cell_angle_beta   106.78489
_cell_angle_gamma  119.98799
_cell_volume       292.00939
_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
  Ba1 Ba 0.75328 0.87660 0.63018 1.00000
  Ca1 Ca 0.27443 0.63740 0.91133 1.00000
  Ca2 Ca 0.27945 0.13919 0.41875 1.00000
  Ca3 Ca 0.72311 0.36211 0.08519 1.00000
  Ca4 Ca 0.00771 0.00421 0.01156 1.00000
  Ca5 Ca 0.98990 0.49461 0.48477 1.00000
  Sb1 Sb 0.50381 0.25198 0.75576 1.00000
  Sb2 Sb 0.49839 0.74914 0.24753 1.00000
  O1 O 0.28114 0.23625 0.87464 1.00000
  O2 O 0.28616 0.75956 0.36634 1.00000
  O3 O 0.69562 0.73444 0.11973 1.00000
  O4 O 0.71752 0.30807 0.62432 1.00000
  O5 O 0.21477 0.90644 0.62472 1.00000
  O6 O 0.15776 0.42467 0.11990 1.00000
  O7 O 0.84059 0.07964 0.36617 1.00000
  O8 O 0.82960 0.59370 0.87435 1.00000
  O9 O 0.31626 0.40967 0.62470 1.00000
  O10 O 0.38623 0.96265 0.12069 1.00000
  O11 O 0.63855 0.04515 0.87438 1.00000
  O12 O 0.60572 0.52451 0.36499 1.00000
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