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Ce3Al4Zn3

Alexandria ALEX

Alex-ID: agm008515313 · Space group: I-43d (#220)

Basic Information

Formula
Ce3Al4Zn3
Alex-ID
agm008515313
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
432.06
ų
Cell a
8.2488
Å
Cell b
8.2488
Å
Cell c
8.2488
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Al4Zn3
Ce
6.00 · 30.0%
Al
8.00 · 40.0%
Zn
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
-0.2761
eV/atom
Corrected total energy
-78.7586
eV
Raw total energy
-78.7586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0533
Total magnetisation
0.5293
μB

Additional Information

Prototype ID

A3B3C4_25_spg24

Decomposition

Ce2Al3Zn Ce(AlZn)2 Ce3Zn11

Computed at

2024-05-09 09:26:55.601483

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: agm008515313).

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 agm008515313
data_agm008515313
_cell_length_a     8.24877
_cell_length_b     8.24877
_cell_length_c     8.24877
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       432.06100
_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 0.87500 0.12500 0.75000 1.00000
  Ce2 Ce 0.62500 0.37500 0.25000 1.00000
  Ce3 Ce 0.25000 0.62500 0.37500 1.00000
  Ce4 Ce 0.75000 0.87500 0.12500 1.00000
  Ce5 Ce 0.12500 0.75000 0.87500 1.00000
  Ce6 Ce 0.37500 0.25000 0.62500 1.00000
  Al1 Al 0.33754 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.33754 1.00000
  Al3 Al 0.16246 0.16246 0.16246 1.00000
  Al4 Al 0.83754 0.50000 0.00000 1.00000
  Al5 Al 0.00000 0.33754 0.50000 1.00000
  Al6 Al 0.50000 0.00000 0.83754 1.00000
  Al7 Al 0.00000 0.83754 0.50000 1.00000
  Al8 Al 0.66246 0.66246 0.66246 1.00000
  Zn1 Zn 0.37500 0.62500 0.75000 1.00000
  Zn2 Zn 0.12500 0.87500 0.25000 1.00000
  Zn3 Zn 0.25000 0.12500 0.87500 1.00000
  Zn4 Zn 0.75000 0.37500 0.62500 1.00000
  Zn5 Zn 0.62500 0.75000 0.37500 1.00000
  Zn6 Zn 0.87500 0.25000 0.12500 1.00000
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