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Ce5(ZnCu6)2

Alexandria ALEX

Alex-ID: agm005684600 · Space group: C2/m (#12)

Basic Information

Formula
Ce5(ZnCu6)2
Alex-ID
agm005684600
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.12
ų
Cell a
6.2947
Å
Cell b
6.7124
Å
Cell c
8.4618
Å
α angle
66.63
°
β angle
88.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(ZnCu6)2
Ce
5.00 · 26.3%
Zn
2.00 · 10.5%
Cu
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-0.0277
eV/atom
Corrected total energy
-82.6720
eV
Raw total energy
-82.6720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
27.4008
Total magnetisation
3.8501
μB

Additional Information

Prototype ID

A2B5C12_275_spg12

Decomposition

CeZnCu CeCu2 CeZnCu5

Computed at

2023-06-27 14:13:44.369825

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: agm005684600).

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 agm005684600
data_agm005684600
_cell_length_a     6.29472
_cell_length_b     6.71244
_cell_length_c     8.46178
_cell_angle_alpha  66.63216
_cell_angle_beta   88.75444
_cell_angle_gamma  89.99999
_cell_volume       328.11676
_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 0.58954 0.75278 0.49444 1.00000
  Ce2 Ce 0.02763 0.69821 0.60357 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.97237 0.30179 0.39643 1.00000
  Ce5 Ce 0.41046 0.24722 0.50556 1.00000
  Zn1 Zn 1.00000 0.71799 0.00000 1.00000
  Zn2 Zn 0.00000 0.28201 1.00000 1.00000
  Cu1 Cu 0.08722 0.10749 0.78502 1.00000
  Cu2 Cu 0.74620 0.32194 0.72885 1.00000
  Cu3 Cu 0.74620 0.94921 0.72885 1.00000
  Cu4 Cu 0.34678 0.41165 0.79999 1.00000
  Cu5 Cu 0.34678 0.78836 0.79999 1.00000
  Cu6 Cu 0.67522 0.54686 0.90629 1.00000
  Cu7 Cu 0.32478 0.45314 0.09371 1.00000
  Cu8 Cu 0.65322 0.58835 0.20001 1.00000
  Cu9 Cu 0.65322 0.21164 0.20001 1.00000
  Cu10 Cu 0.25380 0.67806 0.27115 1.00000
  Cu11 Cu 0.25380 0.05079 0.27115 1.00000
  Cu12 Cu 0.91278 0.89251 0.21498 1.00000
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