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Ce5ZnCdOs2

Alexandria ALEX

Alex-ID: agm005176302 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ce5ZnCdOs2
Alex-ID
agm005176302
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
453.33
ų
Cell a
7.7700
Å
Cell b
7.7700
Å
Cell c
9.3042
Å
α angle
114.68
°
β angle
114.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5ZnCdOs2
Ce
10.00 · 55.6%
Zn
2.00 · 11.1%
Cd
2.00 · 11.1%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.1099
eV/atom
Corrected total energy
-110.6403
eV
Raw total energy
-110.6403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
44.0371
Total magnetisation
4.8406
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Ce4Os3 Ce2Zn3Os Ce7Os3 CeCd2

Computed at

2023-01-19 23:16:26.579648

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: agm005176302).

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 agm005176302
data_agm005176302
_cell_length_a     7.77003
_cell_length_b     7.77003
_cell_length_c     9.30420
_cell_angle_alpha  114.68032
_cell_angle_beta   114.68032
_cell_angle_gamma  90.00000
_cell_volume       453.32928
_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 0.91787 0.41787 0.24469 1.00000
  Ce2 Ce 0.67319 0.17319 0.75531 1.00000
  Ce3 Ce 0.08213 0.58213 0.75531 1.00000
  Ce4 Ce 0.17319 0.08213 0.75531 1.00000
  Ce5 Ce 0.58213 0.67319 0.75531 1.00000
  Ce6 Ce 0.82681 0.91787 0.24469 1.00000
  Ce7 Ce 0.41787 0.32681 0.24469 1.00000
  Ce8 Ce 0.32681 0.82681 0.24469 1.00000
  Ce9 Ce 0.50000 0.50000 0.00000 1.00000
  Ce10 Ce 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.25000 0.25000 0.50000 1.00000
  Cd2 Cd 0.75000 0.75000 0.50000 1.00000
  Os1 Os 0.12024 0.37976 0.00000 1.00000
  Os2 Os 0.62024 0.12024 0.00000 1.00000
  Os3 Os 0.37976 0.87976 1.00000 1.00000
  Os4 Os 0.87976 0.62024 0.00000 1.00000
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