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CeBrN

Alexandria ALEX

Alex-ID: agm002164232 · Space group: R-3m (#166)

Basic Information

Formula
CeBrN
Alex-ID
agm002164232
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
143.38
ų
Cell a
3.9469
Å
Cell b
3.9467
Å
Cell c
10.8704
Å
α angle
79.54
°
β angle
79.54
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeBrN
Br
2.00 · 33.3%
Ce
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-1.8116
eV/atom
Corrected total energy
-41.9883
eV
Raw total energy
-41.9883
eV

Electronic Structure

Indirect band gap
1.1059
eV
Direct band gap
1.1515
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_38_spg166

Decomposition

CeBrN

Computed at

2018-05-25 09:39:10

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: agm002164232).

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 agm002164232
data_agm002164232
_cell_length_a     3.94692
_cell_length_b     3.94669
_cell_length_c     10.87042
_cell_angle_alpha  79.53867
_cell_angle_beta   79.54028
_cell_angle_gamma  59.99800
_cell_volume       143.38369
_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
  Br1 Br 0.39237 0.39224 0.82302 1.00000
  Br2 Br 0.60763 0.60776 0.17698 1.00000
  Ce1 Ce 0.12206 0.12204 0.63385 1.00000
  Ce2 Ce 0.87794 0.87796 0.36615 1.00000
  N1 N 0.19365 0.19359 0.41911 1.00000
  N2 N 0.80635 0.80641 0.58089 1.00000
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