Navigation

HEAS Data Platform · Materials Science Database

Ce3(Zn2Cd)2

Alexandria ALEX

Alex-ID: agm005602599 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(Zn2Cd)2
Alex-ID
agm005602599
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.31
ų
Cell a
4.8441
Å
Cell b
5.8403
Å
Cell c
8.9758
Å
α angle
118.26
°
β angle
90.00
°
γ angle
114.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(Zn2Cd)2
Ce
3.00 · 33.3%
Zn
4.00 · 44.4%
Cd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.2439
eV/atom
Corrected total energy
-26.9563
eV
Raw total energy
-26.9563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
17.7539
Total magnetisation
3.3202
μB

Additional Information

Prototype ID

A2B3C4_365_spg12

Decomposition

CeZn2 CeCd2

Computed at

2023-06-29 07:50:53.986272

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: agm005602599).

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 agm005602599
data_agm005602599
_cell_length_a     4.84409
_cell_length_b     5.84029
_cell_length_c     8.97582
_cell_angle_alpha  118.26423
_cell_angle_beta   89.99999
_cell_angle_gamma  114.50130
_cell_volume       197.31392
_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 0.66776 0.33552 0.67559 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.33224 0.66448 0.32441 1.00000
  Zn1 Zn 0.73134 0.46268 0.05939 1.00000
  Zn2 Zn 0.26866 0.53732 0.94061 1.00000
  Zn3 Zn 0.95051 0.90102 0.61013 1.00000
  Zn4 Zn 0.04949 0.09898 0.38987 1.00000
  Cd1 Cd 0.61636 0.23272 0.28415 1.00000
  Cd2 Cd 0.38364 0.76728 0.71585 1.00000
Get direct link