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Ce2Zn12Au5

Alexandria ALEX

Alex-ID: agm005679293 · Space group: R-3m (#166)

Basic Information

Formula
Ce2Zn12Au5
Alex-ID
agm005679293
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
337.37
ų
Cell a
7.0054
Å
Cell b
7.0054
Å
Cell c
7.0054
Å
α angle
83.36
°
β angle
83.36
°
γ angle
83.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Zn12Au5
Ce
2.00 · 10.5%
Zn
12.00 · 63.2%
Au
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-0.2633
eV/atom
Corrected total energy
-48.5958
eV
Raw total energy
-48.5958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9865
Total magnetisation
1.7328
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

CeZn3Au2 CeZn9Au2 Ce(ZnAu2)2

Computed at

2023-06-26 15:32:14.454354

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: agm005679293).

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 agm005679293
data_agm005679293
_cell_length_a     7.00542
_cell_length_b     7.00542
_cell_length_c     7.00542
_cell_angle_alpha  83.35614
_cell_angle_beta   83.35614
_cell_angle_gamma  83.35614
_cell_volume       337.36615
_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 0.66004 0.66004 0.66004 1.00000
  Ce2 Ce 0.33996 0.33996 0.33996 1.00000
  Zn1 Zn 0.29974 0.70026 1.00000 1.00000
  Zn2 Zn 0.70026 0.00000 0.29974 1.00000
  Zn3 Zn 1.00000 0.29974 0.70026 1.00000
  Zn4 Zn 0.70026 0.29974 0.00000 1.00000
  Zn5 Zn 0.29974 1.00000 0.70026 1.00000
  Zn6 Zn 0.00000 0.70026 0.29974 1.00000
  Zn7 Zn 0.35265 0.35265 0.83162 1.00000
  Zn8 Zn 0.35265 0.83162 0.35265 1.00000
  Zn9 Zn 0.83162 0.35265 0.35265 1.00000
  Zn10 Zn 0.64735 0.16838 0.64735 1.00000
  Zn11 Zn 0.64735 0.64735 0.16838 1.00000
  Zn12 Zn 0.16838 0.64735 0.64735 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.50000 0.00000 0.00000 1.00000
  Au4 Au 0.89396 0.89396 0.89396 1.00000
  Au5 Au 0.10604 0.10604 0.10604 1.00000
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