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Ce5Zn2

Alexandria ALEX

Alex-ID: agm005532073 · Space group: C2/m (#12)

Basic Information

Formula
Ce5Zn2
Alex-ID
agm005532073
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.60
ų
Cell a
4.3556
Å
Cell b
5.6354
Å
Cell c
7.3918
Å
α angle
99.57
°
β angle
90.00
°
γ angle
112.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Zn2
Ce
5.00 · 71.4%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.0615
eV/atom
Corrected total energy
-32.6561
eV
Raw total energy
-32.6561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
18.9858
Total magnetisation
2.1311
μB

Additional Information

Prototype ID

A2B5_248_spg12

Decomposition

CeZn Ce

Computed at

2023-05-29 18:24:58.114630

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: agm005532073).

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 agm005532073
data_agm005532073
_cell_length_a     4.35557
_cell_length_b     5.63544
_cell_length_c     7.39181
_cell_angle_alpha  99.57318
_cell_angle_beta   90.00000
_cell_angle_gamma  112.73342
_cell_volume       164.59799
_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 0.34888 0.69776 0.06460 1.00000
  Ce2 Ce 0.65112 0.30224 0.93540 1.00000
  Ce3 Ce 0.21136 0.42272 0.65652 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Ce5 Ce 0.78864 0.57728 0.34348 1.00000
  Zn1 Zn 0.06859 0.13718 0.20960 1.00000
  Zn2 Zn 0.93141 0.86282 0.79040 1.00000
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