Navigation

HEAS Data Platform · Materials Science Database

CeAlZn11

Alexandria ALEX

Alex-ID: agm005702653 · Space group: C2/m (#12)

Basic Information

Formula
CeAlZn11
Alex-ID
agm005702653
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.48
ų
Cell a
5.2515
Å
Cell b
6.8539
Å
Cell c
6.8638
Å
α angle
81.49
°
β angle
67.51
°
γ angle
67.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAlZn11
Ce
1.00 · 7.7%
Al
1.00 · 7.7%
Zn
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.1585
eV/atom
Corrected total energy
-25.7998
eV
Raw total energy
-25.7998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
8.9321
Total magnetisation
0.9486
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

Ce2Al2Zn15 CeZn11 Al3Zn4

Computed at

2023-06-29 14:10:14.738771

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: agm005702653).

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 agm005702653
data_agm005702653
_cell_length_a     5.25152
_cell_length_b     6.85389
_cell_length_c     6.86375
_cell_angle_alpha  81.48851
_cell_angle_beta   67.50800
_cell_angle_gamma  67.23870
_cell_volume       210.48135
_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 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.27841 0.21708 0.22048 1.00000
  Zn2 Zn 0.72159 0.78292 0.77952 1.00000
  Zn3 Zn 0.50111 0.78292 0.22048 1.00000
  Zn4 Zn 0.49889 0.21708 0.77952 1.00000
  Zn5 Zn 0.35512 0.64571 0.64422 1.00000
  Zn6 Zn 0.64488 0.35429 0.35578 1.00000
  Zn7 Zn 0.00066 0.35429 0.64422 1.00000
  Zn8 Zn 0.99934 0.64571 0.35578 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Zn11 Zn 0.00000 0.00000 0.50000 1.00000
Get direct link