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Ce2Al4Os

Alexandria ALEX

Alex-ID: agm003443166 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2Al4Os
Alex-ID
agm003443166
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
137.67
ų
Cell a
3.0481
Å
Cell b
4.4336
Å
Cell c
10.4257
Å
α angle
102.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Al4Os
Ce
2.00 · 28.6%
Al
4.00 · 57.1%
Os
1.00 · 14.3%

Energy & Stability

Energy above hull
0.4583
eV/atom
Formation energy
-0.0508
eV/atom
Corrected total energy
-38.4350
eV
Raw total energy
-38.4350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
8.5460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_935_spg65

Decomposition

Ce3(Al3Os)4 Ce2Al3Os CeAl2

Computed at

2022-02-16 00:15:39.915778

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: agm003443166).

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 agm003443166
data_agm003443166
_cell_length_a     3.04813
_cell_length_b     4.43360
_cell_length_c     10.42568
_cell_angle_alpha  102.27644
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.67265
_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 0.50000 0.21106 0.42211 1.00000
  Ce2 Ce 0.50000 0.78894 0.57789 1.00000
  Al1 Al 0.50000 0.60187 0.20374 1.00000
  Al2 Al 0.00000 0.93402 0.86803 1.00000
  Al3 Al 0.50000 0.39813 0.79626 1.00000
  Al4 Al 0.00000 0.06598 0.13197 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
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