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Ce2Zn3Cu7

Alexandria ALEX

Alex-ID: agm005237186 · Space group: P2/m (#10)

Basic Information

Formula
Ce2Zn3Cu7
Alex-ID
agm005237186
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
193.36
ų
Cell a
4.1681
Å
Cell b
5.1672
Å
Cell c
8.9782
Å
α angle
89.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Zn3Cu7
Ce
2.00 · 16.7%
Zn
3.00 · 25.0%
Cu
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.1427
eV/atom
Corrected total energy
-46.5348
eV
Raw total energy
-46.5348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
16.4858
Total magnetisation
1.8978
μB

Additional Information

Prototype ID

A2B3C7_44_spg10

Decomposition

CeZnCu CeZn3Cu2 CeZnCu5

Computed at

2023-04-21 13:44:40.169058

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: agm005237186).

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 agm005237186
data_agm005237186
_cell_length_a     4.16809
_cell_length_b     5.16718
_cell_length_c     8.97820
_cell_angle_alpha  89.63798
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.36223
_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 0.24989 0.74756 1.00000
  Ce2 Ce 0.00000 0.75011 0.25244 1.00000
  Zn1 Zn 0.50000 0.25568 0.25299 1.00000
  Zn2 Zn 0.50000 0.74432 0.74701 1.00000
  Zn3 Zn 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Cu4 Cu 0.00000 0.25485 0.08118 1.00000
  Cu5 Cu 0.00000 0.75073 0.57916 1.00000
  Cu6 Cu 0.00000 0.74515 0.91882 1.00000
  Cu7 Cu 0.00000 0.24927 0.42084 1.00000
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