CaB3O10

Alexandria ALEX

Alex-ID: agm005243967 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CaB3O10

Alex-ID

agm005243967

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

332.24

Å³

Cell a

5.7671

Cell b

6.0770

Cell c

10.2925

α angle

109.20

β angle

101.59

γ angle

91.17

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaB3O10

2.00 · 7.1%

6.00 · 21.4%

20.00 · 71.4%

Energy & Stability

Energy above hull

0.2214

eV/atom

Formation energy

-1.9981

eV/atom

Corrected total energy

-199.1786

Raw total energy

-185.1328

Electronic Structure

Indirect band gap

0.4620

Direct band gap

0.4887

DOS at Fermi level

0.8706

Total magnetisation

2.0339

μB

Additional Information

Prototype ID

AB3C10_61_spg2

Decomposition

Ca(B3O5)2 CaO10

Computed at

2023-05-11 06:32:34.548837

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: agm005243967).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005243967
data_agm005243967
_cell_length_a     5.76708
_cell_length_b     6.07695
_cell_length_c     10.29250
_cell_angle_alpha  109.20264
_cell_angle_beta   101.59031
_cell_angle_gamma  91.16668
_cell_volume       332.23790
_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 0.82961 0.80084 0.59198 1.00000
  Ca2 Ca 0.17039 0.19916 0.40802 1.00000
  B1 B 0.71697 0.44922 0.28469 1.00000
  B2 B 0.28303 0.55078 0.71531 1.00000
  B3 B 0.86356 0.33018 0.63186 1.00000
  B4 B 0.13644 0.66982 0.36814 1.00000
  B5 B 0.86623 0.65617 0.14975 1.00000
  B6 B 0.13377 0.34383 0.85025 1.00000
  O1 O 0.66284 0.19026 0.26511 1.00000
  O2 O 0.33716 0.80974 0.73489 1.00000
  O3 O 0.68475 0.49794 0.66281 1.00000
  O4 O 0.31525 0.50206 0.33719 1.00000
  O5 O 0.81251 0.71221 0.02879 1.00000
  O6 O 0.18749 0.28779 0.97121 1.00000
  O7 O 0.72511 0.47256 0.15151 1.00000
  O8 O 0.27489 0.52744 0.84849 1.00000
  O9 O 0.78827 0.12397 0.49206 1.00000
  O10 O 0.21173 0.87603 0.50794 1.00000
  O11 O 0.05289 0.78453 0.26463 1.00000
  O12 O 0.94711 0.21547 0.73537 1.00000
  O13 O 0.55972 0.60571 0.36654 1.00000
  O14 O 0.44028 0.39429 0.63346 1.00000
  O15 O 0.94771 0.52528 0.38184 1.00000
  O16 O 0.05229 0.47472 0.61816 1.00000
  O17 O 0.03040 0.96375 0.04948 1.00000
  O18 O 0.96960 0.03625 0.95052 1.00000
  O19 O 0.58707 0.16330 0.38226 1.00000
  O20 O 0.41293 0.83670 0.61774 1.00000

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