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Ce8Zn2Os3

Alexandria ALEX

Alex-ID: agm003355892 · Space group: C2/m (#12)

Basic Information

Formula
Ce8Zn2Os3
Alex-ID
agm003355892
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.45
ų
Cell a
7.7866
Å
Cell b
6.7562
Å
Cell c
7.7677
Å
α angle
115.78
°
β angle
109.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Zn2Os3
Ce
8.00 · 61.5%
Zn
2.00 · 15.4%
Os
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2246
eV/atom
Formation energy
0.0167
eV/atom
Corrected total energy
-83.4991
eV
Raw total energy
-83.4991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
30.7891
Total magnetisation
3.7291
μB

Additional Information

Prototype ID

A2B3C8_9_spg12

Decomposition

Ce6ZnOs2 Ce2Zn3Os Ce7Os3

Computed at

2022-02-03 17:44:07.958390

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: agm003355892).

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 agm003355892
data_agm003355892
_cell_length_a     7.78662
_cell_length_b     6.75618
_cell_length_c     7.76769
_cell_angle_alpha  115.77832
_cell_angle_beta   109.24190
_cell_angle_gamma  90.00000
_cell_volume       342.44585
_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 0.98870 0.62301 0.24601 1.00000
  Ce2 Ce 0.01130 0.37699 0.75399 1.00000
  Ce3 Ce 0.84600 0.14271 0.28542 1.00000
  Ce4 Ce 0.15400 0.85729 0.71458 1.00000
  Ce5 Ce 0.61113 0.61317 0.77739 1.00000
  Ce6 Ce 0.61113 0.16423 0.77739 1.00000
  Ce7 Ce 0.38887 0.83577 0.22261 1.00000
  Ce8 Ce 0.38887 0.38683 0.22261 1.00000
  Zn1 Zn 0.25561 0.24726 0.49453 1.00000
  Zn2 Zn 0.74439 0.75274 0.50547 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.19919 0.00000 1.00000
  Os3 Os 1.00000 0.80081 1.00000 1.00000
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