Navigation

HEAS Data Platform · Materials Science Database

Ce(BOs)4

Alexandria ALEX

Alex-ID: agm005283740 · Space group: P4_2/n (#86)

Basic Information

Formula
Ce(BOs)4
Alex-ID
agm005283740
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
230.88
ų
Cell a
7.5795
Å
Cell b
7.5795
Å
Cell c
4.0189
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(BOs)4
Ce
2.00 · 11.1%
B
8.00 · 44.4%
Os
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4226
eV/atom
Corrected total energy
-162.7312
eV
Raw total energy
-162.7312
eV

Electronic Structure

Indirect band gap
0.0053
eV
Direct band gap
0.0053
eV
DOS at Fermi level
2.1278
Total magnetisation
-0.0547
μB

Additional Information

Prototype ID

AB4C4_58_spg86

Decomposition

Ce(BOs)4

Computed at

2023-05-07 12:10:42.552451

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: agm005283740).

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 agm005283740
data_agm005283740
_cell_length_a     7.57951
_cell_length_b     7.57951
_cell_length_c     4.01890
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.88156
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  B1 B 0.78070 0.66292 0.11189 1.00000
  B2 B 0.21930 0.33708 0.11189 1.00000
  B3 B 0.83708 0.28070 0.61189 1.00000
  B4 B 0.16292 0.71930 0.61189 1.00000
  B5 B 0.71930 0.83708 0.38811 1.00000
  B6 B 0.28070 0.16292 0.38811 1.00000
  B7 B 0.66292 0.21930 0.88811 1.00000
  B8 B 0.33708 0.78070 0.88811 1.00000
  Os1 Os 0.39117 0.14471 0.88896 1.00000
  Os2 Os 0.60883 0.85529 0.88896 1.00000
  Os3 Os 0.35529 0.89117 0.38896 1.00000
  Os4 Os 0.64471 0.10883 0.38896 1.00000
  Os5 Os 0.10883 0.35529 0.61104 1.00000
  Os6 Os 0.89117 0.64471 0.61104 1.00000
  Os7 Os 0.14471 0.60883 0.11104 1.00000
  Os8 Os 0.85529 0.39117 0.11104 1.00000
Get direct link