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CaB3

Alexandria ALEX

Alex-ID: agm005543494 · Space group: Cmcm (#63)

Basic Information

Formula
CaB3
Alex-ID
agm005543494
Elements
2
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
177.01
ų
Cell a
3.0086
Å
Cell b
5.8497
Å
Cell c
10.0576
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaB3
Ca
4.00 · 25.0%
B
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1788
eV/atom
Formation energy
-0.1892
eV/atom
Corrected total energy
-91.1643
eV
Raw total energy
-91.1643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.3657
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3_1922_spg63

Decomposition

CaB4 Ca

Computed at

2023-05-28 15:47:48.201162

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: agm005543494).

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 agm005543494
data_agm005543494
_cell_length_a     3.00861
_cell_length_b     5.84974
_cell_length_c     10.05762
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.00984
_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 0.75000 0.25017 0.91276 1.00000
  Ca2 Ca 0.25000 0.24983 0.41276 1.00000
  Ca3 Ca 0.25000 0.74983 0.08724 1.00000
  Ca4 Ca 0.75000 0.75017 0.58724 1.00000
  B1 B 0.75000 0.25040 0.64288 1.00000
  B2 B 0.25000 0.24960 0.14288 1.00000
  B3 B 0.25000 0.74960 0.35712 1.00000
  B4 B 0.75000 0.75040 0.85712 1.00000
  B5 B 0.75000 0.60654 0.30737 1.00000
  B6 B 0.25000 0.89346 0.80737 1.00000
  B7 B 0.25000 0.39346 0.69263 1.00000
  B8 B 0.75000 0.10654 0.19263 1.00000
  B9 B 0.75000 0.89272 0.30737 1.00000
  B10 B 0.25000 0.60728 0.80737 1.00000
  B11 B 0.25000 0.10728 0.69263 1.00000
  B12 B 0.75000 0.39272 0.19263 1.00000
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