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Ce3(ZnAu2)2

Alexandria ALEX

Alex-ID: agm078448809 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(ZnAu2)2
Alex-ID
agm078448809
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.22
ų
Cell a
5.8248
Å
Cell b
5.8194
Å
Cell c
5.8199
Å
α angle
89.56
°
β angle
89.08
°
γ angle
89.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(ZnAu2)2
Ce
3.00 · 33.3%
Zn
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.6130
eV/atom
Corrected total energy
-38.9846
eV
Raw total energy
-38.9846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
16.7938
Total magnetisation
1.8717
μB

Additional Information

Prototype ID

A2B3C4_2016_spg2

Decomposition

Ce3(ZnAu2)2

Computed at

2025-01-10 10:14:15

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: agm078448809).

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 agm078448809
data_agm078448809
_cell_length_a     5.82481
_cell_length_b     5.81942
_cell_length_c     5.81992
_cell_angle_alpha  89.56050
_cell_angle_beta   89.07697
_cell_angle_gamma  89.07147
_cell_volume       197.22077
_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 0.68480 0.65991 0.66006 1.00000
  Ce2 Ce 0.31520 0.34009 0.33994 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.49998 0.84263 0.15753 1.00000
  Zn2 Zn 0.50002 0.15737 0.84247 1.00000
  Au1 Au 0.19030 0.84299 0.49573 1.00000
  Au2 Au 0.80970 0.15701 0.50427 1.00000
  Au3 Au 0.80980 0.50445 0.15710 1.00000
  Au4 Au 0.19020 0.49555 0.84290 1.00000
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