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Ce3Zn3Au8

Alexandria ALEX

Alex-ID: agm005683741 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Zn3Au8
Alex-ID
agm005683741
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.86
ų
Cell a
4.6965
Å
Cell b
8.5915
Å
Cell c
8.4769
Å
α angle
64.03
°
β angle
73.92
°
γ angle
74.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Zn3Au8
Ce
3.00 · 21.4%
Zn
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.5402
eV/atom
Corrected total energy
-55.4179
eV
Raw total energy
-55.4179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
23.2320
Total magnetisation
2.8791
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

CeZnAu2 CeAu2 Ce(ZnAu2)2

Computed at

2023-06-29 12:45:59.156728

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: agm005683741).

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 agm005683741
data_agm005683741
_cell_length_a     4.69648
_cell_length_b     8.59151
_cell_length_c     8.47685
_cell_angle_alpha  64.03332
_cell_angle_beta   73.91769
_cell_angle_gamma  74.13801
_cell_volume       290.86447
_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 0.29217 0.72069 0.69497 1.00000
  Ce2 Ce 0.70783 0.27931 0.30503 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.66831 0.67090 0.99247 1.00000
  Zn3 Zn 0.33169 0.32910 0.00753 1.00000
  Au1 Au 0.13225 0.15980 0.57570 1.00000
  Au2 Au 0.86775 0.84020 0.42430 1.00000
  Au3 Au 0.86191 0.42673 0.84946 1.00000
  Au4 Au 0.13809 0.57327 0.15054 1.00000
  Au5 Au 0.50496 0.66751 0.32256 1.00000
  Au6 Au 0.49504 0.33249 0.67744 1.00000
  Au7 Au 0.34773 0.03294 0.27161 1.00000
  Au8 Au 0.65227 0.96706 0.72839 1.00000
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