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Ce8Cu4B

Alexandria ALEX

Alex-ID: agm097317868 · Space group: Cm (#8)

Basic Information

Formula
Ce8Cu4B
Alex-ID
agm097317868
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
278.23
ų
Cell a
8.9825
Å
Cell b
8.9825
Å
Cell c
3.9587
Å
α angle
89.05
°
β angle
90.95
°
γ angle
119.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Cu4B
Ce
8.00 · 61.5%
Cu
4.00 · 30.8%
B
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-0.0010
eV/atom
Corrected total energy
-70.8014
eV
Raw total energy
-70.8014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
29.5000
Total magnetisation
2.1329
μB

Additional Information

Prototype ID

AB4C8_392_spg12

Decomposition

Ce CeCu CeB4

Computed at

2025-06-02 12:30:40

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: agm097317868).

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 agm097317868
data_agm097317868
_cell_length_a     8.98253
_cell_length_b     8.98253
_cell_length_c     3.95865
_cell_angle_alpha  89.05187
_cell_angle_beta   90.94813
_cell_angle_gamma  119.39773
_cell_volume       278.22709
_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 0.18068 0.81932 0.63262 1.00000
  Ce2 Ce 0.15072 0.33714 0.66535 1.00000
  Ce3 Ce 0.67509 0.32491 0.65154 1.00000
  Ce4 Ce 0.66286 0.84928 0.66535 1.00000
  Ce5 Ce 0.34401 0.19321 0.35170 1.00000
  Ce6 Ce 0.34365 0.65635 0.33080 1.00000
  Ce7 Ce 0.80679 0.65599 0.35170 1.00000
  Ce8 Ce 0.83445 0.16555 0.31162 1.00000
  Cu1 Cu 0.01959 0.98041 0.99015 1.00000
  Cu2 Cu 0.99669 0.51236 0.07230 1.00000
  Cu3 Cu 0.50084 0.49916 0.87913 1.00000
  Cu4 Cu 0.48764 0.00331 0.07230 1.00000
  B1 B 0.00151 0.99849 0.49074 1.00000
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