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Ca5B3O10

Alexandria ALEX

Alex-ID: agm020609573 · Space group: Cm (#8)

Basic Information

Formula
Ca5B3O10
Alex-ID
agm020609573
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
234.50
ų
Cell a
9.1220
Å
Cell b
9.1220
Å
Cell c
3.5663
Å
α angle
85.19
°
β angle
94.81
°
γ angle
53.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5B3O10
Ca
5.00 · 27.8%
B
3.00 · 16.7%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-3.1853
eV/atom
Corrected total energy
-136.9596
eV
Raw total energy
-129.9367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
9.3794
Total magnetisation
1.0859
μB

Additional Information

Prototype ID

A3B5C10_34_spg8

Decomposition

CaO8 Ca3(BO3)2 CaO

Computed at

2024-12-25 17:59:40

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: agm020609573).

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 agm020609573
data_agm020609573
_cell_length_a     9.12205
_cell_length_b     9.12205
_cell_length_c     3.56629
_cell_angle_alpha  85.19371
_cell_angle_beta   94.80629
_cell_angle_gamma  53.53610
_cell_volume       234.49520
_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 0.54952 0.09946 0.32943 1.00000
  Ca2 Ca 0.90054 0.45048 0.32943 1.00000
  Ca3 Ca 0.45503 0.76952 0.66691 1.00000
  Ca4 Ca 0.23048 0.54497 0.66691 1.00000
  Ca5 Ca 0.97751 0.02249 0.97383 1.00000
  B1 B 0.24060 0.15647 0.91755 1.00000
  B2 B 0.84353 0.75940 0.91755 1.00000
  B3 B 0.60800 0.39200 0.28722 1.00000
  O1 O 0.30683 0.24199 0.73814 1.00000
  O2 O 0.75680 0.94605 0.90492 1.00000
  O3 O 0.75801 0.69317 0.73814 1.00000
  O4 O 0.02134 0.62736 0.11682 1.00000
  O5 O 0.37264 0.97866 0.11682 1.00000
  O6 O 0.16993 0.83007 0.56648 1.00000
  O7 O 0.44857 0.40384 0.24340 1.00000
  O8 O 0.59616 0.55143 0.24340 1.00000
  O9 O 0.77897 0.22103 0.37435 1.00000
  O10 O 0.05395 0.24320 0.90492 1.00000
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