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La2CeBr8

Alexandria ALEX

Alex-ID: agm003534849 · Space group: C2/m (#12)

Basic Information

Formula
La2CeBr8
Alex-ID
agm003534849
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.55
ų
Cell a
5.9346
Å
Cell b
8.0897
Å
Cell c
8.0897
Å
α angle
111.45
°
β angle
98.91
°
γ angle
98.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CeBr8
La
2.00 · 18.2%
Ce
1.00 · 9.1%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1372
eV/atom
Formation energy
-1.7664
eV/atom
Corrected total energy
-48.6026
eV
Raw total energy
-48.6026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
16.7492
Total magnetisation
-2.2238
μB

Additional Information

Prototype ID

AB2C8_281_spg12

Decomposition

LaCeBr5 LaBr3

Computed at

2022-04-25 17:57:35.344766

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: agm003534849).

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 agm003534849
data_agm003534849
_cell_length_a     5.93458
_cell_length_b     8.08974
_cell_length_c     8.08974
_cell_angle_alpha  111.44925
_cell_angle_beta   98.90757
_cell_angle_gamma  98.90757
_cell_volume       347.55159
_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 0.00000 0.31651 0.68349 1.00000
  La2 La 0.00000 0.68349 0.31651 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.90866 0.93239 0.67604 1.00000
  Br2 Br 0.90866 0.67604 0.93239 1.00000
  Br3 Br 0.32117 0.63760 0.63760 1.00000
  Br4 Br 0.50000 0.76965 0.23035 1.00000
  Br5 Br 0.50000 0.23035 0.76965 1.00000
  Br6 Br 0.67883 0.36240 0.36240 1.00000
  Br7 Br 0.09134 0.32396 0.06761 1.00000
  Br8 Br 0.09134 0.06761 0.32396 1.00000
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