Navigation

HEAS Data Platform · Materials Science Database

CeAlOs

Alexandria ALEX

Alex-ID: agm017804044 · Space group: P2_1/m (#11)

Basic Information

Formula
CeAlOs
Alex-ID
agm017804044
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
351.27
ų
Cell a
7.0552
Å
Cell b
4.1227
Å
Cell c
12.0771
Å
α angle
90.00
°
β angle
89.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAlOs
Ce
6.00 · 33.3%
Al
6.00 · 33.3%
Os
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4839
eV/atom
Corrected total energy
-134.1657
eV
Raw total energy
-134.1657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
19.6749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

CeAlOs

Computed at

2024-12-08 02:35:47

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: agm017804044).

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 agm017804044
data_agm017804044
_cell_length_a     7.05522
_cell_length_b     4.12272
_cell_length_c     12.07706
_cell_angle_alpha  90.00000
_cell_angle_beta   89.58193
_cell_angle_gamma  90.00000
_cell_volume       351.27235
_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 0.46645 0.75000 0.12658 1.00000
  Ce2 Ce 0.03691 0.25000 0.78795 1.00000
  Ce3 Ce 0.96309 0.75000 0.21205 1.00000
  Ce4 Ce 0.33524 0.75000 0.41793 1.00000
  Ce5 Ce 0.53355 0.25000 0.87342 1.00000
  Ce6 Ce 0.66476 0.25000 0.58207 1.00000
  Al1 Al 0.99902 0.25000 0.41638 1.00000
  Al2 Al 0.13626 0.25000 0.03931 1.00000
  Al3 Al 0.36560 0.75000 0.69985 1.00000
  Al4 Al 0.86374 0.75000 0.96069 1.00000
  Al5 Al 0.63440 0.25000 0.30015 1.00000
  Al6 Al 0.00098 0.75000 0.58362 1.00000
  Os1 Os 0.23556 0.25000 0.58717 1.00000
  Os2 Os 0.74251 0.75000 0.74920 1.00000
  Os3 Os 0.23884 0.75000 0.91658 1.00000
  Os4 Os 0.76444 0.75000 0.41283 1.00000
  Os5 Os 0.76116 0.25000 0.08342 1.00000
  Os6 Os 0.25749 0.25000 0.25080 1.00000
Get direct link