Navigation

HEAS Data Platform · Materials Science Database

CeZn2

Alexandria ALEX

Alex-ID: agm002246019 · Space group: Imma (#74)

Basic Information

Formula
CeZn2
Alex-ID
agm002246019
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
123.86
ų
Cell a
4.6328
Å
Cell b
5.7002
Å
Cell c
5.7002
Å
α angle
71.99
°
β angle
66.07
°
γ angle
66.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZn2
Zn
4.00 · 66.7%
Ce
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.2810
eV/atom
Corrected total energy
-18.6666
eV
Raw total energy
-18.6666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
12.4870
Total magnetisation
1.8506
μB

Additional Information

Prototype ID

AB2_57_spg74

Decomposition

CeZn2

Computed at

2018-06-29 17:59:08

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: agm002246019).

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 agm002246019
data_agm002246019
_cell_length_a     4.63283
_cell_length_b     5.70019
_cell_length_c     5.70020
_cell_angle_alpha  71.99165
_cell_angle_beta   66.06613
_cell_angle_gamma  66.06612
_cell_volume       123.85927
_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 0.16623 0.35715 0.31022 1.00000
  Zn2 Zn 0.83377 0.18977 0.14285 1.00000
  Zn3 Zn 0.83377 0.64285 0.68978 1.00000
  Zn4 Zn 0.16623 0.81023 0.85715 1.00000
  Ce1 Ce 0.49032 0.75992 0.25992 1.00000
  Ce2 Ce 0.50968 0.24008 0.74008 1.00000
Get direct link