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Ce3ZrCo8

Alexandria ALEX

Alex-ID: agm005992649 · Space group: R3m (#160)

Basic Information

Formula
Ce3ZrCo8
Alex-ID
agm005992649
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
173.62
ų
Cell a
4.9690
Å
Cell b
4.9690
Å
Cell c
8.6114
Å
α angle
73.23
°
β angle
73.23
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3ZrCo8
Ce
3.00 · 25.0%
Zr
1.00 · 8.3%
Co
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.2245
eV/atom
Corrected total energy
-86.0335
eV
Raw total energy
-86.0335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7490
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

CeCo2 ZrCo2

Computed at

2023-09-08 00:10:00.632737

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: agm005992649).

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 agm005992649
data_agm005992649
_cell_length_a     4.96904
_cell_length_b     4.96904
_cell_length_c     8.61137
_cell_angle_alpha  73.23084
_cell_angle_beta   73.23084
_cell_angle_gamma  59.99999
_cell_volume       173.62101
_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 0.37173 0.37173 0.88480 1.00000
  Ce2 Ce 0.00318 0.00318 0.99045 1.00000
  Ce3 Ce 0.49638 0.49638 0.51085 1.00000
  Zr1 Zr 0.87725 0.87725 0.36824 1.00000
  Co1 Co 0.93169 0.43688 0.19456 1.00000
  Co2 Co 0.44407 0.93797 0.67999 1.00000
  Co3 Co 0.43688 0.43688 0.19456 1.00000
  Co4 Co 0.93797 0.93797 0.67999 1.00000
  Co5 Co 0.18845 0.18845 0.43465 1.00000
  Co6 Co 0.68754 0.68754 0.93738 1.00000
  Co7 Co 0.43688 0.93169 0.19456 1.00000
  Co8 Co 0.93797 0.44407 0.67999 1.00000
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