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La4CeBr8

Alexandria ALEX

Alex-ID: agm097784891 · Space group: P-3m1 (#164)

Basic Information

Formula
La4CeBr8
Alex-ID
agm097784891
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
433.81
ų
Cell a
7.7523
Å
Cell b
7.7523
Å
Cell c
8.3331
Å
α angle
90.03
°
β angle
89.97
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4CeBr8
La
4.00 · 30.8%
Ce
1.00 · 7.7%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-1.5845
eV/atom
Corrected total energy
-59.6249
eV
Raw total energy
-59.6249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
13.6690
Total magnetisation
1.0260
μB

Additional Information

Prototype ID

AB4C8_84_spg12

Decomposition

La2Br5 La Ce

Computed at

2025-06-02 12:41:22

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: agm097784891).

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 agm097784891
data_agm097784891
_cell_length_a     7.75231
_cell_length_b     7.75231
_cell_length_c     8.33306
_cell_angle_alpha  90.02720
_cell_angle_beta   89.97280
_cell_angle_gamma  119.97679
_cell_volume       433.81004
_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 0.99924 0.00076 0.99977 1.00000
  La2 La 0.49926 0.00082 0.99968 1.00000
  La3 La 0.99918 0.50074 0.99968 1.00000
  La4 La 0.49927 0.50073 0.99972 1.00000
  Ce1 Ce 0.99921 0.00079 0.49966 1.00000
  Br1 Br 0.66368 0.83269 0.73377 1.00000
  Br2 Br 0.16707 0.83293 0.73369 1.00000
  Br3 Br 0.66610 0.33390 0.74625 1.00000
  Br4 Br 0.16731 0.33632 0.73377 1.00000
  Br5 Br 0.83116 0.66514 0.26578 1.00000
  Br6 Br 0.33244 0.66756 0.25302 1.00000
  Br7 Br 0.83125 0.16875 0.26574 1.00000
  Br8 Br 0.33486 0.16884 0.26578 1.00000
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