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Ca7Ti(BO3)6

Alexandria ALEX

Alex-ID: agm010833014 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ca7Ti(BO3)6
Alex-ID
agm010833014
Elements
4
Sites
32
Space group
R-3 (#148)
Crystal system
trigonal
Volume
395.21
ų
Cell a
7.6397
Å
Cell b
7.6397
Å
Cell c
7.6397
Å
α angle
104.34
°
β angle
104.34
°
γ angle
104.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7Ti(BO3)6
Ca
7.00 · 21.9%
Ti
1.00 · 3.1%
B
6.00 · 18.8%
O
18.00 · 56.3%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-3.2708
eV/atom
Corrected total energy
-255.8873
eV
Raw total energy
-243.2461
eV

Electronic Structure

Indirect band gap
2.9817
eV
Direct band gap
3.0028
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C7D18_1_spg148

Decomposition

CaTiO3 Ca2B2O5

Computed at

2025-01-30 18:58:08

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: agm010833014).

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 agm010833014
data_agm010833014
_cell_length_a     7.63968
_cell_length_b     7.63968
_cell_length_c     7.63968
_cell_angle_alpha  104.33937
_cell_angle_beta   104.33937
_cell_angle_gamma  104.33937
_cell_volume       395.20908
_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 0.62483 0.24499 0.08584 1.00000
  Ca2 Ca 0.08584 0.62483 0.24499 1.00000
  Ca3 Ca 0.24499 0.08584 0.62483 1.00000
  Ca4 Ca 0.37517 0.75501 0.91416 1.00000
  Ca5 Ca 0.91416 0.37517 0.75501 1.00000
  Ca6 Ca 0.75501 0.91416 0.37517 1.00000
  Ca7 Ca 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  B1 B 0.61249 0.94258 0.69083 1.00000
  B2 B 0.69083 0.61249 0.94258 1.00000
  B3 B 0.94258 0.69083 0.61249 1.00000
  B4 B 0.30917 0.38751 0.05742 1.00000
  B5 B 0.05742 0.30917 0.38751 1.00000
  B6 B 0.38751 0.05742 0.30917 1.00000
  O1 O 0.53130 0.54625 0.77487 1.00000
  O2 O 0.77487 0.53130 0.54625 1.00000
  O3 O 0.20108 0.94305 0.26178 1.00000
  O4 O 0.94305 0.26178 0.20108 1.00000
  O5 O 0.26178 0.20108 0.94305 1.00000
  O6 O 0.73822 0.79892 0.05695 1.00000
  O7 O 0.79892 0.05695 0.73822 1.00000
  O8 O 0.05695 0.73822 0.79892 1.00000
  O9 O 0.50872 0.00942 0.21326 1.00000
  O10 O 0.00942 0.21326 0.50872 1.00000
  O11 O 0.21326 0.50872 0.00942 1.00000
  O12 O 0.49128 0.99058 0.78674 1.00000
  O13 O 0.99058 0.78674 0.49128 1.00000
  O14 O 0.78674 0.49128 0.99058 1.00000
  O15 O 0.45375 0.22513 0.46870 1.00000
  O16 O 0.22513 0.46870 0.45375 1.00000
  O17 O 0.46870 0.45375 0.22513 1.00000
  O18 O 0.54625 0.77487 0.53130 1.00000
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