Navigation

HEAS Data Platform · Materials Science Database

Ce8AlZn2

Alexandria ALEX

Alex-ID: agm005990774 · Space group: C2/m (#12)

Basic Information

Formula
Ce8AlZn2
Alex-ID
agm005990774
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.94
ų
Cell a
5.1856
Å
Cell b
7.5561
Å
Cell c
8.0014
Å
α angle
113.84
°
β angle
108.98
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8AlZn2
Ce
8.00 · 72.7%
Al
1.00 · 9.1%
Zn
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.0790
eV/atom
Corrected total energy
-54.6425
eV
Raw total energy
-54.6425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
27.8101
Total magnetisation
1.1257
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Ce2Al3Zn Ce CeZn

Computed at

2023-09-25 03:11:29

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: agm005990774).

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 agm005990774
data_agm005990774
_cell_length_a     5.18558
_cell_length_b     7.55615
_cell_length_c     8.00141
_cell_angle_alpha  113.83822
_cell_angle_beta   108.97652
_cell_angle_gamma  90.11778
_cell_volume       267.93931
_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 0.66356 0.84080 0.32839 1.00000
  Ce2 Ce 0.37643 0.54671 0.74948 1.00000
  Ce3 Ce 0.14390 0.12126 0.28814 1.00000
  Ce4 Ce 0.01416 0.28434 0.02057 1.00000
  Ce5 Ce 0.85610 0.87874 0.71186 1.00000
  Ce6 Ce 0.62357 0.45329 0.25052 1.00000
  Ce7 Ce 0.33644 0.15920 0.67161 1.00000
  Ce8 Ce 0.98584 0.71566 0.97943 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.20549 0.68901 0.41233 1.00000
  Zn2 Zn 0.79451 0.31099 0.58767 1.00000
Get direct link