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Ce(ZnCu3)3

Alexandria ALEX

Alex-ID: agm006017461 · Space group: C2/m (#12)

Basic Information

Formula
Ce(ZnCu3)3
Alex-ID
agm006017461
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.95
ų
Cell a
4.8988
Å
Cell b
6.5021
Å
Cell c
6.6434
Å
α angle
82.50
°
β angle
68.36
°
γ angle
69.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(ZnCu3)3
Ce
1.00 · 7.7%
Zn
3.00 · 23.1%
Cu
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-0.0323
eV/atom
Corrected total energy
-47.6278
eV
Raw total energy
-47.6278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
11.1331
Total magnetisation
0.7351
μB

Additional Information

Prototype ID

AB3C9_17_spg12

Decomposition

CeZn3Cu2 Cu

Computed at

2023-08-09 09:33:17.312616

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: agm006017461).

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 agm006017461
data_agm006017461
_cell_length_a     4.89876
_cell_length_b     6.50212
_cell_length_c     6.64337
_cell_angle_alpha  82.49834
_cell_angle_beta   68.36484
_cell_angle_gamma  69.26172
_cell_volume       183.95432
_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
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.72014 0.77695 0.77849 1.00000
  Cu2 Cu 0.27986 0.22305 0.22151 1.00000
  Cu3 Cu 0.50137 0.22305 0.77849 1.00000
  Cu4 Cu 0.49863 0.77695 0.22151 1.00000
  Cu5 Cu 0.65696 0.35884 0.35446 1.00000
  Cu6 Cu 0.34304 0.64116 0.64554 1.00000
  Cu7 Cu 0.98858 0.64116 0.35446 1.00000
  Cu8 Cu 0.01142 0.35884 0.64554 1.00000
  Cu9 Cu 0.00000 0.50000 0.00000 1.00000
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