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Ce5BC6

Alexandria ALEX

Alex-ID: agm003676484 · Space group: C2/m (#12)

Basic Information

Formula
Ce5BC6
Alex-ID
agm003676484
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.44
ų
Cell a
6.0680
Å
Cell b
5.9384
Å
Cell c
6.3872
Å
α angle
62.30
°
β angle
88.48
°
γ angle
86.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5BC6
Ce
5.00 · 41.7%
B
1.00 · 8.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5502
eV/atom
Formation energy
0.2462
eV/atom
Corrected total energy
-88.7362
eV
Raw total energy
-88.7362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9368
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB5C6_61_spg12

Decomposition

Ce2BC2 Ce Ce2C3

Computed at

2022-04-09 19:33:36.534403

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: agm003676484).

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 agm003676484
data_agm003676484
_cell_length_a     6.06798
_cell_length_b     5.93838
_cell_length_c     6.38715
_cell_angle_alpha  62.29827
_cell_angle_beta   88.48332
_cell_angle_gamma  86.73602
_cell_volume       203.44355
_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 0.15697 0.68606 1.00000
  Ce2 Ce 0.00000 0.33934 0.32133 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 1.00000 0.66066 0.67867 1.00000
  Ce5 Ce 0.50000 0.84303 0.31394 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  C1 C 0.68980 0.14861 0.35711 1.00000
  C2 C 0.31020 0.49428 0.35711 1.00000
  C3 C 0.15903 0.18997 1.00000 1.00000
  C4 C 0.84097 0.81003 0.00000 1.00000
  C5 C 0.68980 0.50572 0.64289 1.00000
  C6 C 0.31020 0.85139 0.64289 1.00000
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