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Ce4ZnRe

Alexandria ALEX

Alex-ID: agm005807767 · Space group: C2/c (#15)

Basic Information

Formula
Ce4ZnRe
Alex-ID
agm005807767
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
290.02
ų
Cell a
5.9210
Å
Cell b
7.5162
Å
Cell c
7.5162
Å
α angle
111.96
°
β angle
101.45
°
γ angle
101.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4ZnRe
Ce
8.00 · 66.7%
Zn
2.00 · 16.7%
Re
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.0600
eV/atom
Corrected total energy
-75.6435
eV
Raw total energy
-75.6435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
25.8545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

CeZn Ce CeRe2

Computed at

2023-07-31 18:39:18.832006

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: agm005807767).

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 agm005807767
data_agm005807767
_cell_length_a     5.92102
_cell_length_b     7.51616
_cell_length_c     7.51615
_cell_angle_alpha  111.96071
_cell_angle_beta   101.45373
_cell_angle_gamma  101.45375
_cell_volume       290.02499
_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 0.83221 0.61828 0.80578 1.00000
  Ce2 Ce 0.07566 0.93325 0.31399 1.00000
  Ce3 Ce 0.66779 0.19422 0.38172 1.00000
  Ce4 Ce 0.42434 0.68601 0.06675 1.00000
  Ce5 Ce 0.57566 0.31399 0.93325 1.00000
  Ce6 Ce 0.33221 0.80578 0.61828 1.00000
  Ce7 Ce 0.92434 0.06675 0.68601 1.00000
  Ce8 Ce 0.16779 0.38172 0.19422 1.00000
  Zn1 Zn 0.75000 0.61205 0.38795 1.00000
  Zn2 Zn 0.25000 0.38795 0.61205 1.00000
  Re1 Re 0.25000 0.00060 0.99940 1.00000
  Re2 Re 0.75000 0.99940 0.00060 1.00000
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