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Ce4AsCBr2

Alexandria ALEX

Alex-ID: agm004813751 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ce4AsCBr2
Alex-ID
agm004813751
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
202.33
ų
Cell a
3.9427
Å
Cell b
7.0847
Å
Cell c
7.5805
Å
α angle
107.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4AsCBr2
Ce
4.00 · 50.0%
As
1.00 · 12.5%
C
1.00 · 12.5%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-1.0402
eV/atom
Corrected total energy
-49.2763
eV
Raw total energy
-49.2763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
20.5769
Total magnetisation
3.5569
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ce3C2Br3 Ce6As5Br Ce Ce2AsBr2

Computed at

2022-07-13 11:43:55.476117

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: agm004813751).

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 agm004813751
data_agm004813751
_cell_length_a     3.94266
_cell_length_b     7.08475
_cell_length_c     7.58049
_cell_angle_alpha  107.15093
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.32799
_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 0.50000 0.27205 0.20724 1.00000
  Ce2 Ce 0.50000 0.72795 0.79276 1.00000
  Ce3 Ce 0.00000 0.29893 0.80698 1.00000
  Ce4 Ce 0.00000 0.70107 0.19302 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.50000 1.00000
  Br2 Br 0.00000 0.50000 0.50000 1.00000
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