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La3Ce5B

Alexandria ALEX

Alex-ID: agm072561423 · Space group: P1 (#1)

Basic Information

Formula
La3Ce5B
Alex-ID
agm072561423
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
249.41
ų
Cell a
5.8126
Å
Cell b
6.6888
Å
Cell c
7.2543
Å
α angle
113.50
°
β angle
89.24
°
γ angle
104.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce5B
La
3.00 · 33.3%
Ce
5.00 · 55.6%
B
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1845
eV/atom
Formation energy
0.0971
eV/atom
Corrected total energy
-50.2553
eV
Raw total energy
-50.2553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
21.4483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1307_spg1

Decomposition

CeB4 La Ce

Computed at

2024-09-23 18:17:41.873209

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: agm072561423).

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 agm072561423
data_agm072561423
_cell_length_a     5.81256
_cell_length_b     6.68880
_cell_length_c     7.25432
_cell_angle_alpha  113.50407
_cell_angle_beta   89.24256
_cell_angle_gamma  104.34546
_cell_volume       249.41022
_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
  La1 La 0.58772 0.31862 0.60221 1.00000
  La2 La 0.56886 0.27476 0.08467 1.00000
  La3 La 0.44777 0.75428 0.09056 1.00000
  Ce1 Ce 0.40075 0.75540 0.57751 1.00000
  Ce2 Ce 0.08379 0.39369 0.29217 1.00000
  Ce3 Ce 0.04910 0.23521 0.74886 1.00000
  Ce4 Ce 0.01641 0.83761 0.80967 1.00000
  Ce5 Ce 0.98143 0.91015 0.35227 1.00000
  B1 B 0.90822 0.57535 0.00504 1.00000
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