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HEAS Data Platform · Materials Science Database

Ce6Al3Cu4OsPb

Alexandria ALEX

Alex-ID: agm010639718 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Ce6Al3Cu4OsPb
Alex-ID
agm010639718
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
333.53
ų
Cell a
9.5241
Å
Cell b
9.5241
Å
Cell c
4.2456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Al3Cu4OsPb
Ce
6.00 · 40.0%
Al
3.00 · 20.0%
Cu
4.00 · 26.7%
Os
1.00 · 6.7%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.2846
eV/atom
Corrected total energy
-82.6862
eV
Raw total energy
-82.6862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
32.7000
Total magnetisation
6.0748
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

Ce2Pb Ce3Al3Cu2Os CeCu2

Computed at

2025-01-02 04:04:38

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: agm010639718).

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 agm010639718
data_agm010639718
_cell_length_a     9.52413
_cell_length_b     9.52413
_cell_length_c     4.24556
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99674
_cell_volume       333.52660
_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 0.84574 0.69150 0.50000 1.00000
  Ce2 Ce 0.30850 0.15426 0.50000 1.00000
  Ce3 Ce 0.84575 0.15425 0.50000 1.00000
  Ce4 Ce 0.20905 0.41809 0.00000 1.00000
  Ce5 Ce 0.58191 0.79095 0.00000 1.00000
  Ce6 Ce 0.20902 0.79098 0.00000 1.00000
  Al1 Al 0.56984 0.13973 0.00000 1.00000
  Al2 Al 0.86027 0.43016 0.00000 1.00000
  Al3 Al 0.56987 0.43013 0.00000 1.00000
  Cu1 Cu 0.66666 0.33334 0.50000 1.00000
  Cu2 Cu 0.48928 0.97856 0.50000 1.00000
  Cu3 Cu 0.02144 0.51072 0.50000 1.00000
  Cu4 Cu 0.48932 0.51068 0.50000 1.00000
  Os1 Os 0.33339 0.66661 0.50000 1.00000
  Pb1 Pb 0.00002 0.99998 0.00000 1.00000
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