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Ce2Cu6Os

Alexandria ALEX

Alex-ID: agm005752683 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Cu6Os
Alex-ID
agm005752683
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.10
ų
Cell a
5.9018
Å
Cell b
5.1142
Å
Cell c
6.0232
Å
α angle
81.61
°
β angle
90.00
°
γ angle
125.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Cu6Os
Ce
2.00 · 22.2%
Cu
6.00 · 66.7%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-0.0451
eV/atom
Corrected total energy
-48.4627
eV
Raw total energy
-48.4627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
8.0534
Total magnetisation
-0.0061
μB

Additional Information

Prototype ID

AB2C6_2199_spg12

Decomposition

CeCu3 CeCu6 CeOs2

Computed at

2023-07-07 00:08:37.932069

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: agm005752683).

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 agm005752683
data_agm005752683
_cell_length_a     5.90184
_cell_length_b     5.11425
_cell_length_c     6.02323
_cell_angle_alpha  81.61335
_cell_angle_beta   90.00000
_cell_angle_gamma  125.23977
_cell_volume       146.09906
_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 0.68268 0.36536 0.12909 1.00000
  Ce2 Ce 0.31732 0.63464 0.87091 1.00000
  Cu1 Cu 0.81780 0.21074 0.64683 1.00000
  Cu2 Cu 0.86744 0.73488 0.64956 1.00000
  Cu3 Cu 0.39294 0.21074 0.64683 1.00000
  Cu4 Cu 0.18220 0.78926 0.35317 1.00000
  Cu5 Cu 0.13256 0.26512 0.35044 1.00000
  Cu6 Cu 0.60706 0.78926 0.35317 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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