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Ce3AlOs

Alexandria ALEX

Alex-ID: agm070000486 · Space group: Fmmm (#69)

Basic Information

Formula
Ce3AlOs
Alex-ID
agm070000486
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
238.26
ų
Cell a
9.1894
Å
Cell b
8.5772
Å
Cell c
5.6495
Å
α angle
77.46
°
β angle
65.66
°
γ angle
36.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3AlOs
Ce
6.00 · 60.0%
Al
2.00 · 20.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.2430
eV/atom
Corrected total energy
-67.9835
eV
Raw total energy
-67.9835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
22.2594
Total magnetisation
2.4931
μB

Additional Information

Prototype ID

ABC3_397_spg12

Decomposition

CeAlOs Ce

Computed at

2025-03-14 09:49:34

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: agm070000486).

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 agm070000486
data_agm070000486
_cell_length_a     9.18937
_cell_length_b     8.57721
_cell_length_c     5.64950
_cell_angle_alpha  77.46075
_cell_angle_beta   65.66060
_cell_angle_gamma  36.87865
_cell_volume       238.26099
_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 0.79955 0.79955 0.20045 1.00000
  Ce2 Ce 0.20045 0.20045 0.79955 1.00000
  Ce3 Ce 0.19850 0.61669 0.38331 1.00000
  Ce4 Ce 0.80150 0.38331 0.61669 1.00000
  Ce5 Ce 0.61669 0.19850 0.80150 1.00000
  Ce6 Ce 0.38331 0.80150 0.19850 1.00000
  Al1 Al 0.80458 0.19542 0.19542 1.00000
  Al2 Al 0.19542 0.80458 0.80458 1.00000
  Os1 Os 0.75000 0.75000 0.75000 1.00000
  Os2 Os 0.25000 0.25000 0.25000 1.00000
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