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Ce2ZnCu6

Alexandria ALEX

Alex-ID: agm005665548 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce2ZnCu6
Alex-ID
agm005665548
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
149.91
ų
Cell a
5.8403
Å
Cell b
5.4431
Å
Cell c
5.4447
Å
α angle
119.99
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ZnCu6
Ce
2.00 · 22.2%
Zn
1.00 · 11.1%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-0.0458
eV/atom
Corrected total energy
-38.5179
eV
Raw total energy
-38.5179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
11.8964
Total magnetisation
1.2763
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

CeZnCu CeCu2 CeZnCu5

Computed at

2023-07-12 08:48:11.180507

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: agm005665548).

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 agm005665548
data_agm005665548
_cell_length_a     5.84025
_cell_length_b     5.44310
_cell_length_c     5.44474
_cell_angle_alpha  119.99004
_cell_angle_beta   89.98989
_cell_angle_gamma  90.00000
_cell_volume       149.90940
_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 0.84759 0.66659 0.33317 1.00000
  Ce2 Ce 0.15241 0.33341 0.66683 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.34134 0.35318 0.17665 1.00000
  Cu2 Cu 0.34115 0.82313 0.64625 1.00000
  Cu3 Cu 0.34134 0.82347 0.17665 1.00000
  Cu4 Cu 0.65866 0.64682 0.82335 1.00000
  Cu5 Cu 0.65885 0.17687 0.35375 1.00000
  Cu6 Cu 0.65866 0.17653 0.82335 1.00000
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