Ca(BO5)2

Alexandria ALEX

Alex-ID: agm005261973 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

Ca(BO5)2

Alex-ID

agm005261973

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

408.83

Å³

Cell a

5.9549

Cell b

7.1691

Cell c

9.6522

α angle

82.81

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

0.0541

eV/atom

Formation energy

-1.8370

eV/atom

Corrected total energy

-177.6398

Raw total energy

-163.5940

Electronic Structure

Indirect band gap

1.0313

Direct band gap

1.0313

DOS at Fermi level

-0.0169

Total magnetisation

3.9994

μB

Additional Information

Prototype ID

AB2C10_47_spg13

Decomposition

Ca(B3O5)2 CaO10

Computed at

2023-05-10 14:18:41.059095

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: agm005261973).

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 agm005261973
data_agm005261973
_cell_length_a     5.95489
_cell_length_b     7.16914
_cell_length_c     9.65218
_cell_angle_alpha  82.81288
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.82818
_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 0.86929 0.75000 0.00000 1.00000
  Ca2 Ca 0.13071 0.25000 0.00000 1.00000
  B1 B 0.37307 0.63323 0.87416 1.00000
  B2 B 0.37307 0.86677 0.12584 1.00000
  B3 B 0.62693 0.36677 0.12584 1.00000
  B4 B 0.62693 0.13323 0.87416 1.00000
  O1 O 0.17008 0.58185 0.90015 1.00000
  O2 O 0.17008 0.91815 0.09985 1.00000
  O3 O 0.82992 0.41815 0.09985 1.00000
  O4 O 0.82992 0.08185 0.90015 1.00000
  O5 O 0.06368 0.73886 0.56424 1.00000
  O6 O 0.06368 0.76114 0.43576 1.00000
  O7 O 0.93632 0.26114 0.43576 1.00000
  O8 O 0.93632 0.23886 0.56424 1.00000
  O9 O 0.26551 0.44957 0.56348 1.00000
  O10 O 0.26551 0.05043 0.43652 1.00000
  O11 O 0.73449 0.55043 0.43652 1.00000
  O12 O 0.73449 0.94957 0.56348 1.00000
  O13 O 0.57401 0.68394 0.85531 1.00000
  O14 O 0.57401 0.81606 0.14469 1.00000
  O15 O 0.42599 0.31606 0.14469 1.00000
  O16 O 0.42599 0.18394 0.85531 1.00000
  O17 O 0.26456 0.02876 0.56498 1.00000
  O18 O 0.26456 0.47124 0.43502 1.00000
  O19 O 0.73544 0.97124 0.43502 1.00000
  O20 O 0.73544 0.52876 0.56498 1.00000

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