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Ce2Al2Os2C

Alexandria ALEX

Alex-ID: agm025303658 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Al2Os2C
Alex-ID
agm025303658
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.88
ų
Cell a
5.9057
Å
Cell b
5.9057
Å
Cell c
7.1838
Å
α angle
54.59
°
β angle
125.41
°
γ angle
137.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Al2Os2C
Ce
2.00 · 28.6%
Al
2.00 · 28.6%
Os
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.3877
eV/atom
Corrected total energy
-53.7559
eV
Raw total energy
-53.7559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
9.6281
Total magnetisation
1.0374
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

CeAlOs Ce2OsC2 Al2Os

Computed at

2024-12-16 09:15:49

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: agm025303658).

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 agm025303658
data_agm025303658
_cell_length_a     5.90572
_cell_length_b     5.90572
_cell_length_c     7.18379
_cell_angle_alpha  54.59319
_cell_angle_beta   125.40681
_cell_angle_gamma  137.37082
_cell_volume       132.87907
_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 0.44526 0.55474 0.67556 1.00000
  Ce2 Ce 0.55474 0.44526 0.32444 1.00000
  Al1 Al 0.84248 0.15752 0.89167 1.00000
  Al2 Al 0.15752 0.84248 0.10833 1.00000
  Os1 Os 0.80057 0.19943 0.19891 1.00000
  Os2 Os 0.19943 0.80057 0.80109 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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