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La(CeZn)3

Alexandria ALEX

Alex-ID: agm005404348 · Space group: Pm-3n (#223)

Basic Information

Formula
La(CeZn)3
Alex-ID
agm005404348
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
489.31
ų
Cell a
7.8800
Å
Cell b
7.8800
Å
Cell c
7.8800
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(CeZn)3
Zn
6.00 · 42.9%
Ce
6.00 · 42.9%
La
2.00 · 14.3%

Energy & Stability

Energy above hull
0.7263
eV/atom
Formation energy
0.5045
eV/atom
Corrected total energy
-46.0652
eV
Raw total energy
-46.0652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.3951
Total magnetisation
6.1234
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

CeZn LaZn2 Ce

Computed at

2022-10-07 01:03:25

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: agm005404348).

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 agm005404348
data_agm005404348
_cell_length_a     7.88002
_cell_length_b     7.88002
_cell_length_c     7.88002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       489.30702
_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 0.25000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.25000 1.00000
  Zn3 Zn 0.50000 0.75000 0.00000 1.00000
  Zn4 Zn 0.75000 0.00000 0.50000 1.00000
  Zn5 Zn 0.00000 0.50000 0.75000 1.00000
  Zn6 Zn 0.50000 0.25000 0.00000 1.00000
  Ce1 Ce 0.00000 0.25000 0.50000 1.00000
  Ce2 Ce 0.00000 0.75000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.75000 1.00000
  Ce4 Ce 0.75000 0.50000 0.00000 1.00000
  Ce5 Ce 0.50000 0.00000 0.25000 1.00000
  Ce6 Ce 0.25000 0.50000 0.00000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
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