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CeAlZn

Alexandria ALEX

Alex-ID: agm070509765 · Space group: Ima2 (#46)

Basic Information

Formula
CeAlZn
Alex-ID
agm070509765
Elements
3
Sites
6
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
129.99
ų
Cell a
5.7953
Å
Cell b
5.7953
Å
Cell c
5.7953
Å
α angle
133.22
°
β angle
101.71
°
γ angle
96.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAlZn
Ce
2.00 · 33.3%
Al
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.3464
eV/atom
Corrected total energy
-23.9936
eV
Raw total energy
-23.9936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
9.0994
Total magnetisation
2.0079
μB

Additional Information

Prototype ID

ABC_619_spg9

Decomposition

Ce2Al3Zn CeZn2

Computed at

2025-04-14 23:31:30

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: agm070509765).

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 agm070509765
data_agm070509765
_cell_length_a     5.79531
_cell_length_b     5.79531
_cell_length_c     5.79531
_cell_angle_alpha  133.22374
_cell_angle_beta   101.70979
_cell_angle_gamma  96.44194
_cell_volume       129.98835
_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 0.00189 0.03161 0.47028 1.00000
  Ce2 Ce 0.43868 0.96839 0.97028 1.00000
  Al1 Al 0.01710 0.33859 0.17852 1.00000
  Al2 Al 0.83993 0.66141 0.67852 1.00000
  Zn1 Zn 0.61023 0.33329 0.77693 1.00000
  Zn2 Zn 0.44364 0.66671 0.27693 1.00000
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