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Ce2Zn3Os

Alexandria ALEX

Alex-ID: agm042976751 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ce2Zn3Os
Alex-ID
agm042976751
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
222.30
ų
Cell a
5.2538
Å
Cell b
5.2538
Å
Cell c
9.2996
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Zn3Os
Ce
4.00 · 33.3%
Zn
6.00 · 50.0%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2940
eV/atom
Corrected total energy
-57.3919
eV
Raw total energy
-57.3919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
13.9647
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_4750_spg63

Decomposition

Ce2Zn3Os

Computed at

2024-09-13 12:42:07.410033

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: agm042976751).

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 agm042976751
data_agm042976751
_cell_length_a     5.25383
_cell_length_b     5.25383
_cell_length_c     9.29962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       222.30398
_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 0.66667 0.33333 0.96078 1.00000
  Ce2 Ce 0.33333 0.66667 0.46078 1.00000
  Ce3 Ce 0.66667 0.33333 0.53922 1.00000
  Ce4 Ce 0.33333 0.66667 0.03922 1.00000
  Zn1 Zn 0.16395 0.83605 0.75000 1.00000
  Zn2 Zn 0.83605 0.67209 0.25000 1.00000
  Zn3 Zn 0.32791 0.16395 0.25000 1.00000
  Zn4 Zn 0.67209 0.83605 0.75000 1.00000
  Zn5 Zn 0.16395 0.32791 0.75000 1.00000
  Zn6 Zn 0.83605 0.16395 0.25000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
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