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Ce4Zn3Au

Alexandria ALEX

Alex-ID: agm005990978 · Space group: P4/mmm (#123)

Basic Information

Formula
Ce4Zn3Au
Alex-ID
agm005990978
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
191.71
ų
Cell a
3.7182
Å
Cell b
3.7182
Å
Cell c
13.8666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Zn3Au
Zn
3.00 · 37.5%
Au
1.00 · 12.5%
Ce
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.2765
eV/atom
Corrected total energy
-33.0597
eV
Raw total energy
-33.0597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9869
Total magnetisation
2.9081
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

CeZnAu CeZn Ce

Computed at

2023-10-08 22:18:38.175846

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: agm005990978).

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 agm005990978
data_agm005990978
_cell_length_a     3.71822
_cell_length_b     3.71822
_cell_length_c     13.86658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.70816
_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
  Zn1 Zn 0.50000 0.50000 0.25601 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Zn3 Zn 0.50000 0.50000 0.74399 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.87072 1.00000
  Ce2 Ce 0.00000 0.00000 0.12928 1.00000
  Ce3 Ce 0.00000 0.00000 0.37499 1.00000
  Ce4 Ce 0.00000 0.00000 0.62501 1.00000
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