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Ce5(CoCl)2

Alexandria ALEX

Alex-ID: agm005565063 · Space group: Cmce (#64)

Basic Information

Formula
Ce5(CoCl)2
Alex-ID
agm005565063
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
401.40
ų
Cell a
8.3131
Å
Cell b
6.5875
Å
Cell c
8.4263
Å
α angle
90.00
°
β angle
60.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(CoCl)2
Ce
10.00 · 55.6%
Co
4.00 · 22.2%
Cl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
-0.7847
eV/atom
Corrected total energy
-106.9738
eV
Raw total energy
-106.9738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
38.9540
Total magnetisation
6.2983
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Ce2Cl5 Ce CeCo

Computed at

2023-06-02 15:11:20.483140

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: agm005565063).

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 agm005565063
data_agm005565063
_cell_length_a     8.31307
_cell_length_b     6.58755
_cell_length_c     8.42633
_cell_angle_alpha  90.00075
_cell_angle_beta   60.44299
_cell_angle_gamma  90.00092
_cell_volume       401.39868
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.44564 0.13542 0.74742 1.00000
  Ce4 Ce 0.80694 0.86457 0.74742 1.00000
  Ce5 Ce 0.30693 0.63544 0.74741 1.00000
  Ce6 Ce 0.94564 0.36458 0.74741 1.00000
  Ce7 Ce 0.55436 0.86458 0.25258 1.00000
  Ce8 Ce 0.19306 0.13543 0.25258 1.00000
  Ce9 Ce 0.69307 0.36456 0.25259 1.00000
  Ce10 Ce 0.05436 0.63542 0.25259 1.00000
  Co1 Co 0.10163 0.33642 1.00000 1.00000
  Co2 Co 0.89837 0.66358 0.00000 1.00000
  Co3 Co 0.39837 0.83641 1.00000 1.00000
  Co4 Co 0.60163 0.16359 0.00000 1.00000
  Cl1 Cl 0.20043 0.00000 0.59915 1.00000
  Cl2 Cl 0.70042 0.50000 0.59915 1.00000
  Cl3 Cl 0.79957 1.00000 0.40085 1.00000
  Cl4 Cl 0.29958 0.50000 0.40085 1.00000
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