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CeAl2Zn3

Alexandria ALEX

Alex-ID: agm018772464 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CeAl2Zn3
Alex-ID
agm018772464
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
223.80
ų
Cell a
4.3809
Å
Cell b
4.3809
Å
Cell c
13.4645
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAl2Zn3
Ce
2.00 · 16.7%
Al
4.00 · 33.3%
Zn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
-0.2239
eV/atom
Corrected total energy
-37.2064
eV
Raw total energy
-37.2064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
9.8720
Total magnetisation
0.2345
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

Ce2Al2Zn15 Al3Zn4 Ce(AlZn)2

Computed at

2025-04-13 12:21:45

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: agm018772464).

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 agm018772464
data_agm018772464
_cell_length_a     4.38094
_cell_length_b     4.38094
_cell_length_c     13.46452
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       223.79787
_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 0.00000 0.00000 0.25000 1.00000
  Ce2 Ce 0.00000 0.00000 0.75000 1.00000
  Al1 Al 0.66667 0.33333 0.39249 1.00000
  Al2 Al 0.33333 0.66667 0.60751 1.00000
  Al3 Al 0.33333 0.66667 0.89249 1.00000
  Al4 Al 0.66667 0.33333 0.10751 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.66667 0.33333 0.61378 1.00000
  Zn4 Zn 0.33333 0.66667 0.11378 1.00000
  Zn5 Zn 0.66667 0.33333 0.88622 1.00000
  Zn6 Zn 0.33333 0.66667 0.38622 1.00000
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