Ca(BO5)2

Alexandria ALEX

Alex-ID: agm005283545 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

Ca(BO5)2

Alex-ID

agm005283545

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

421.24

Å³

Cell a

5.8929

Cell b

7.6505

Cell c

10.2215

α angle

66.08

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca(BO5)2

2.00 · 7.7%

4.00 · 15.4%

20.00 · 76.9%

Energy & Stability

Energy above hull

0.1400

eV/atom

Formation energy

-1.7511

eV/atom

Corrected total energy

-175.4058

Raw total energy

-161.3600

Electronic Structure

Indirect band gap

1.3444

Direct band gap

1.3592

DOS at Fermi level

-0.0010

Total magnetisation

7.9794

μB

Additional Information

Prototype ID

AB2C10_165_spg13

Decomposition

Ca(B3O5)2 CaO10

Computed at

2023-05-10 15:35:32.099950

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: agm005283545).

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 agm005283545
data_agm005283545
_cell_length_a     5.89287
_cell_length_b     7.65047
_cell_length_c     10.22147
_cell_angle_alpha  66.08098
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       421.24137
_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 0.09363 0.00000 0.75000 1.00000
  Ca2 Ca 0.90637 0.00000 0.25000 1.00000
  B1 B 0.66260 0.09643 0.88533 1.00000
  B2 B 0.66260 0.90357 0.61467 1.00000
  B3 B 0.33740 0.90357 0.11467 1.00000
  B4 B 0.33740 0.09643 0.38533 1.00000
  O1 O 0.73708 0.00808 0.02956 1.00000
  O2 O 0.73708 0.99192 0.47044 1.00000
  O3 O 0.26292 0.99192 0.97044 1.00000
  O4 O 0.26292 0.00808 0.52956 1.00000
  O5 O 0.81563 0.17396 0.78609 1.00000
  O6 O 0.81563 0.82604 0.71391 1.00000
  O7 O 0.18437 0.82604 0.21391 1.00000
  O8 O 0.18437 0.17396 0.28609 1.00000
  O9 O 0.76264 0.40114 0.06223 1.00000
  O10 O 0.76264 0.59886 0.43777 1.00000
  O11 O 0.23736 0.59886 0.93777 1.00000
  O12 O 0.23736 0.40114 0.56223 1.00000
  O13 O 0.43070 0.09866 0.85054 1.00000
  O14 O 0.43070 0.90134 0.64946 1.00000
  O15 O 0.56930 0.90134 0.14946 1.00000
  O16 O 0.56930 0.09866 0.35054 1.00000
  O17 O 0.74785 0.45245 0.41592 1.00000
  O18 O 0.74785 0.54755 0.08408 1.00000
  O19 O 0.25215 0.54755 0.58408 1.00000
  O20 O 0.25215 0.45245 0.91592 1.00000

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