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CaLaB

Alexandria ALEX

Alex-ID: agm003036992 · Space group: P-1 (#2)

Basic Information

Formula
CaLaB
Alex-ID
agm003036992
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
166.89
ų
Cell a
4.2714
Å
Cell b
5.1953
Å
Cell c
7.6410
Å
α angle
84.00
°
β angle
86.29
°
γ angle
82.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLaB
Ca
2.00 · 33.3%
B
2.00 · 33.3%
La
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2828
eV/atom
Formation energy
0.0466
eV/atom
Corrected total energy
-26.9343
eV
Raw total energy
-26.9343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
3.8679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1004_spg2

Decomposition

LaB4 Ca La

Computed at

2015-04-25 10:22:22

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: agm003036992).

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 agm003036992
data_agm003036992
_cell_length_a     4.27138
_cell_length_b     5.19529
_cell_length_c     7.64097
_cell_angle_alpha  84.00105
_cell_angle_beta   86.28827
_cell_angle_gamma  82.28948
_cell_volume       166.88652
_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 0.21860 0.80754 0.06736 1.00000
  Ca2 Ca 0.79156 0.38611 0.75618 1.00000
  B1 B 0.11911 0.46512 0.44420 1.00000
  B2 B 0.89107 0.72862 0.37934 1.00000
  La1 La 0.68013 0.28346 0.27360 1.00000
  La2 La 0.32999 0.91036 0.54996 1.00000
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