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CeInBr3

Alexandria ALEX

Alex-ID: agm002201711 · Space group: P2_1/m (#11)

Basic Information

Formula
CeInBr3
Alex-ID
agm002201711
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
378.42
ų
Cell a
3.8831
Å
Cell b
9.0217
Å
Cell c
11.4993
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeInBr3
Br
6.00 · 60.0%
Ce
2.00 · 20.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2329
eV/atom
Formation energy
-1.2240
eV/atom
Corrected total energy
-39.6848
eV
Raw total energy
-39.6848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
14.3927
Total magnetisation
-3.1336
μB

Additional Information

Prototype ID

ABC3_706_spg63

Decomposition

In CeBr3

Computed at

2018-10-14 08:49:13

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: agm002201711).

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 agm002201711
data_agm002201711
_cell_length_a     3.88307
_cell_length_b     9.02170
_cell_length_c     11.49925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.05299
_cell_volume       378.41885
_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 0.78987 0.73707 0.46595 1.00000
  Br2 Br 0.21013 0.26293 0.53405 1.00000
  Br3 Br 0.21013 0.26293 0.96595 1.00000
  Br4 Br 0.78987 0.73707 0.03405 1.00000
  Br5 Br 0.48144 0.92056 0.75000 1.00000
  Br6 Br 0.51856 0.07944 0.25000 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  In1 In 0.46082 0.53076 0.75000 1.00000
  In2 In 0.53918 0.46924 0.25000 1.00000
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