Navigation

HEAS Data Platform · Materials Science Database

Ce6Os2Pb

Alexandria ALEX

Alex-ID: agm005706431 · Space group: C2/m (#12)

Basic Information

Formula
Ce6Os2Pb
Alex-ID
agm005706431
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.40
ų
Cell a
4.6774
Å
Cell b
5.8478
Å
Cell c
9.0783
Å
α angle
92.16
°
β angle
90.00
°
γ angle
113.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Os2Pb
Ce
6.00 · 66.7%
Os
2.00 · 22.2%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2570
eV/atom
Corrected total energy
-64.0837
eV
Raw total energy
-64.0836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
18.6749
Total magnetisation
1.1538
μB

Additional Information

Prototype ID

AB2C6_951_spg12

Decomposition

Ce6Os2Pb

Computed at

2023-07-06 18:04:44.153996

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: agm005706431).

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 agm005706431
data_agm005706431
_cell_length_a     4.67740
_cell_length_b     5.84783
_cell_length_c     9.07834
_cell_angle_alpha  92.15938
_cell_angle_beta   90.00001
_cell_angle_gamma  113.57357
_cell_volume       227.40127
_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 0.07519 0.15037 0.86552 1.00000
  Ce2 Ce 0.59707 0.19415 0.17286 1.00000
  Ce3 Ce 0.40293 0.80585 0.82714 1.00000
  Ce4 Ce 0.71062 0.42125 0.60457 1.00000
  Ce5 Ce 0.28938 0.57875 0.39543 1.00000
  Ce6 Ce 0.92481 0.84963 0.13448 1.00000
  Os1 Os 0.74152 0.48303 0.88621 1.00000
  Os2 Os 0.25848 0.51697 0.11379 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
Get direct link