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CeZn3Cu5

Alexandria ALEX

Alex-ID: agm072329142 · Space group: P6/mmm (#191)

Basic Information

Formula
CeZn3Cu5
Alex-ID
agm072329142
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
144.34
ų
Cell a
5.0301
Å
Cell b
5.0301
Å
Cell c
6.5870
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZn3Cu5
Ce
1.00 · 11.1%
Zn
3.00 · 33.3%
Cu
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1968
eV/atom
Formation energy
0.0441
eV/atom
Corrected total energy
-30.1711
eV
Raw total energy
-30.1711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5273
Total magnetisation
1.0062
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

CeZn3Cu2 Cu

Computed at

2024-09-24 05:00:43.318366

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: agm072329142).

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 agm072329142
data_agm072329142
_cell_length_a     5.03009
_cell_length_b     5.03009
_cell_length_c     6.58704
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       144.33514
_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 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.66667 0.33333 0.82098 1.00000
  Cu3 Cu 0.33333 0.66667 0.17902 1.00000
  Cu4 Cu 0.33333 0.66667 0.82098 1.00000
  Cu5 Cu 0.66667 0.33333 0.17902 1.00000
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