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Ce8HC5

Alexandria ALEX

Alex-ID: agm003681908 · Space group: I-4 (#82)

Basic Information

Formula
Ce8HC5
Alex-ID
agm003681908
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
238.78
ų
Cell a
6.7705
Å
Cell b
6.7705
Å
Cell c
6.7705
Å
α angle
110.25
°
β angle
107.92
°
γ angle
110.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8HC5
Ce
8.00 · 57.1%
H
1.00 · 7.1%
C
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-0.0996
eV/atom
Corrected total energy
-98.2246
eV
Raw total energy
-98.2246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7177
Total magnetisation
-0.0061
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Ce2HC Ce Ce2C3

Computed at

2022-04-10 10:09:29.901118

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: agm003681908).

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 agm003681908
data_agm003681908
_cell_length_a     6.77052
_cell_length_b     6.77052
_cell_length_c     6.77052
_cell_angle_alpha  110.25260
_cell_angle_beta   107.91952
_cell_angle_gamma  110.25260
_cell_volume       238.78394
_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 0.11330 0.74322 0.99581 1.00000
  Ce2 Ce 0.00419 0.11748 0.74741 1.00000
  Ce3 Ce 0.73375 0.23628 0.35885 1.00000
  Ce4 Ce 0.64115 0.37491 0.87743 1.00000
  Ce5 Ce 0.50253 0.62509 0.26625 1.00000
  Ce6 Ce 0.62992 0.88252 0.88670 1.00000
  Ce7 Ce 0.25259 0.25678 0.37008 1.00000
  Ce8 Ce 0.12257 0.76372 0.49747 1.00000
  H1 H 0.25000 0.50000 0.75000 1.00000
  C1 C 0.98810 0.35708 0.11999 1.00000
  C2 C 0.88001 0.86811 0.23709 1.00000
  C3 C 0.76291 0.64292 0.63102 1.00000
  C4 C 0.50000 0.00000 0.50000 1.00000
  C5 C 0.36898 0.13189 0.01190 1.00000
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