Ce5(C2Br)3

Alexandria ALEX

Alex-ID: agm005282792 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Ce5(C2Br)3

Alex-ID

agm005282792

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

572.97

Å³

Cell a

3.8189

Cell b

11.2624

Cell c

13.8094

α angle

80.09

β angle

82.05

γ angle

80.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce5(C2Br)3

10.00 · 35.7%

12.00 · 42.9%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0142

eV/atom

Formation energy

-0.7805

eV/atom

Corrected total energy

-201.9161

Raw total energy

-201.9161

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0005

DOS at Fermi level

37.7826

Total magnetisation

4.8131

μB

Additional Information

Prototype ID

A3B5C6_7_spg12

Decomposition

Ce2C2Br CeCBr C

Computed at

2024-10-20 06:53:21

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: agm005282792).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005282792
data_agm005282792
_cell_length_a     3.81894
_cell_length_b     11.26242
_cell_length_c     13.80941
_cell_angle_alpha  80.09374
_cell_angle_beta   82.05206
_cell_angle_gamma  80.23872
_cell_volume       572.97120
_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 0.83082 0.96037 0.37800 1.00000
  Ce2 Ce 0.16918 0.03963 0.62200 1.00000
  Ce3 Ce 0.16730 0.26601 0.39938 1.00000
  Ce4 Ce 0.83270 0.73399 0.60062 1.00000
  Ce5 Ce 0.50153 0.89464 0.10230 1.00000
  Ce6 Ce 0.49847 0.10536 0.89770 1.00000
  Ce7 Ce 0.83850 0.17233 0.15068 1.00000
  Ce8 Ce 0.16150 0.82767 0.84932 1.00000
  Ce9 Ce 0.50021 0.60275 0.39684 1.00000
  Ce10 Ce 0.49979 0.39725 0.60316 1.00000
  C1 C 0.37164 0.79221 0.46451 1.00000
  C2 C 0.62836 0.20779 0.53549 1.00000
  C3 C 0.37370 0.02477 0.22784 1.00000
  C4 C 0.62630 0.97523 0.77216 1.00000
  C5 C 0.96294 0.04094 0.03318 1.00000
  C6 C 0.03706 0.95906 0.96682 1.00000
  C7 C 0.70068 0.11588 0.48276 1.00000
  C8 C 0.29932 0.88412 0.51724 1.00000
  C9 C 0.30068 0.11068 0.28796 1.00000
  C10 C 0.69932 0.88932 0.71204 1.00000
  C11 C 0.03718 0.45052 0.47513 1.00000
  C12 C 0.96282 0.54948 0.52487 1.00000
  Br1 Br 0.66993 0.41015 0.24999 1.00000
  Br2 Br 0.33007 0.58985 0.75001 1.00000
  Br3 Br 0.33053 0.32529 0.01364 1.00000
  Br4 Br 0.66947 0.67471 0.98636 1.00000
  Br5 Br 0.01749 0.72784 0.23717 1.00000
  Br6 Br 0.98251 0.27216 0.76283 1.00000

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