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Ce4BOs2

Alexandria ALEX

Alex-ID: agm003458682 · Space group: C2 (#5)

Basic Information

Formula
Ce4BOs2
Alex-ID
agm003458682
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
299.31
ų
Cell a
7.2580
Å
Cell b
7.3435
Å
Cell c
7.2587
Å
α angle
110.44
°
β angle
109.63
°
γ angle
107.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4BOs2
Ce
8.00 · 57.1%
B
2.00 · 14.3%
Os
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1885
eV/atom
Formation energy
-0.0964
eV/atom
Corrected total energy
-107.0950
eV
Raw total energy
-107.0950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
19.9626
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Ce7Os3 CeB2Os

Computed at

2022-02-16 06:17:16.379526

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: agm003458682).

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 agm003458682
data_agm003458682
_cell_length_a     7.25801
_cell_length_b     7.34355
_cell_length_c     7.25869
_cell_angle_alpha  110.44265
_cell_angle_beta   109.62979
_cell_angle_gamma  107.90403
_cell_volume       299.30544
_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 0.89074 0.26916 0.24181 1.00000
  Ce2 Ce 0.22246 0.48058 0.12144 1.00000
  Ce3 Ce 0.01069 0.66332 0.74933 1.00000
  Ce4 Ce 0.70276 0.93836 0.64579 1.00000
  Ce5 Ce 0.43734 0.16995 0.37808 1.00000
  Ce6 Ce 0.33610 0.08678 0.84732 1.00000
  Ce7 Ce 0.45837 0.58049 0.76776 1.00000
  Ce8 Ce 0.95770 0.81158 0.26441 1.00000
  B1 B 0.25083 0.72149 0.51969 1.00000
  B2 B 0.04791 0.02838 0.02916 1.00000
  Os1 Os 0.75309 0.37503 0.87811 1.00000
  Os2 Os 0.55099 0.87499 0.17617 1.00000
  Os3 Os 0.62173 0.51066 0.26997 1.00000
  Os4 Os 0.00929 0.23924 0.61095 1.00000
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