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Ce2Br2N

Alexandria ALEX

Alex-ID: agm003397404 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ce2Br2N
Alex-ID
agm003397404
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
508.41
ų
Cell a
7.7915
Å
Cell b
7.0844
Å
Cell c
9.3173
Å
α angle
90.00
°
β angle
98.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Br2N
Ce
8.00 · 40.0%
Br
8.00 · 40.0%
N
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-1.5610
eV/atom
Corrected total energy
-123.8840
eV
Raw total energy
-123.8840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
47.4652
Total magnetisation
11.9041
μB

Additional Information

Prototype ID

AB2C2_1209_spg14

Decomposition

Ce2BrN Ce2Br3N

Computed at

2022-02-11 13:31:58.998273

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: agm003397404).

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 agm003397404
data_agm003397404
_cell_length_a     7.79147
_cell_length_b     7.08437
_cell_length_c     9.31725
_cell_angle_alpha  90.00000
_cell_angle_beta   98.67233
_cell_angle_gamma  90.00000
_cell_volume       508.41061
_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
  Ce1 Ce 0.75168 0.93415 0.17776 1.00000
  Ce2 Ce 0.25168 0.56585 0.17776 1.00000
  Ce3 Ce 0.74832 0.43415 0.82224 1.00000
  Ce4 Ce 0.24832 0.06585 0.82224 1.00000
  Ce5 Ce 0.62561 0.32289 0.42700 1.00000
  Ce6 Ce 0.12561 0.17711 0.42700 1.00000
  Ce7 Ce 0.87439 0.82289 0.57300 1.00000
  Ce8 Ce 0.37439 0.67711 0.57300 1.00000
  Br1 Br 0.53284 0.27841 0.07010 1.00000
  Br2 Br 0.03284 0.22159 0.07010 1.00000
  Br3 Br 0.96716 0.77841 0.92990 1.00000
  Br4 Br 0.46716 0.72159 0.92990 1.00000
  Br5 Br 0.89978 0.56505 0.30676 1.00000
  Br6 Br 0.39978 0.93495 0.30676 1.00000
  Br7 Br 0.60022 0.06505 0.69324 1.00000
  Br8 Br 0.10022 0.43495 0.69324 1.00000
  N1 N 0.33815 0.44315 0.39175 1.00000
  N2 N 0.66185 0.55685 0.60825 1.00000
  N3 N 0.83815 0.05685 0.39175 1.00000
  N4 N 0.16185 0.94315 0.60825 1.00000
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