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Ce4C5

Alexandria ALEX

Alex-ID: agm010141833 · Space group: Pbam (#55)

Basic Information

Formula
Ce4C5
Alex-ID
agm010141833
Elements
2
Sites
18
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
304.97
ų
Cell a
3.7866
Å
Cell b
6.6939
Å
Cell c
12.0317
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4C5
Ce
8.00 · 44.4%
C
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.2029
eV/atom
Corrected total energy
-143.3616
eV
Raw total energy
-143.3616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
24.0400
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A4B5_30_spg55

Decomposition

Ce2C3 Ce

Computed at

2024-04-06 20:53:00

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: agm010141833).

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 agm010141833
data_agm010141833
_cell_length_a     3.78662
_cell_length_b     6.69390
_cell_length_c     12.03171
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.97072
_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 0.00000 0.88688 0.70558 1.00000
  Ce2 Ce 0.00000 0.11312 0.29442 1.00000
  Ce3 Ce 0.00000 0.61312 0.20558 1.00000
  Ce4 Ce 0.00000 0.38688 0.79442 1.00000
  Ce5 Ce 0.50000 0.75429 0.96230 1.00000
  Ce6 Ce 0.50000 0.24571 0.03770 1.00000
  Ce7 Ce 0.50000 0.74571 0.46230 1.00000
  Ce8 Ce 0.50000 0.25429 0.53770 1.00000
  C1 C 0.50000 0.59852 0.66323 1.00000
  C2 C 0.50000 0.40148 0.33677 1.00000
  C3 C 0.50000 0.90148 0.16323 1.00000
  C4 C 0.50000 0.09852 0.83677 1.00000
  C5 C 0.50000 0.64332 0.77394 1.00000
  C6 C 0.50000 0.35668 0.22606 1.00000
  C7 C 0.50000 0.85668 0.27394 1.00000
  C8 C 0.50000 0.14332 0.72606 1.00000
  C9 C 0.00000 0.50000 0.00000 1.00000
  C10 C 0.00000 0.00000 0.50000 1.00000
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