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CaBO3

Alexandria ALEX

Alex-ID: agm002137888 · Space group: Ama2 (#40)

Basic Information

Formula
CaBO3
Alex-ID
agm002137888
Elements
3
Sites
10
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
135.83
ų
Cell a
4.1576
Å
Cell b
4.1577
Å
Cell c
8.2598
Å
α angle
90.00
°
β angle
90.00
°
γ angle
72.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBO3
Ca
2.00 · 20.0%
B
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1724
eV/atom
Formation energy
-2.7964
eV/atom
Corrected total energy
-75.0719
eV
Raw total energy
-70.8581
eV

Electronic Structure

Indirect band gap
0.0357
eV
Direct band gap
0.0550
eV
DOS at Fermi level
0.4198
Total magnetisation
1.9998
μB

Additional Information

Prototype ID

ABC3_33_spg40

Decomposition

Ca(BO2)2 CaO8 Ca2B2O5

Computed at

2018-06-01 21:07:40

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: agm002137888).

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 agm002137888
data_agm002137888
_cell_length_a     4.15764
_cell_length_b     4.15769
_cell_length_c     8.25978
_cell_angle_alpha  89.99997
_cell_angle_beta   89.99997
_cell_angle_gamma  72.04718
_cell_volume       135.82832
_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 0.10265 0.89736 1.00000 1.00000
  Ca2 Ca 0.10265 0.89736 0.50000 1.00000
  B1 B 0.49643 0.22858 0.25000 1.00000
  B2 B 0.77143 0.50357 0.75000 1.00000
  O1 O 0.31825 0.33663 0.10888 1.00000
  O2 O 0.31825 0.33663 0.39112 1.00000
  O3 O 0.81402 0.01244 0.25000 1.00000
  O4 O 0.66337 0.68179 0.60887 1.00000
  O5 O 0.66337 0.68179 0.89113 1.00000
  O6 O 0.98758 0.18596 0.75000 1.00000
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