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CeBe2H8Os

Alexandria ALEX

Alex-ID: agm007383265 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CeBe2H8Os
Alex-ID
agm007383265
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
92.28
ų
Cell a
6.4220
Å
Cell b
6.4220
Å
Cell c
6.4220
Å
α angle
38.52
°
β angle
38.52
°
γ angle
38.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeBe2H8Os
Ce
1.00 · 8.3%
Be
2.00 · 16.7%
H
8.00 · 66.7%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-0.2265
eV/atom
Corrected total energy
-53.2519
eV
Raw total energy
-53.2519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
8.0271
Total magnetisation
1.6549
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

BeH2 CeH5Os Be3Os CeH3

Computed at

2024-02-08 19:36:31

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: agm007383265).

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 agm007383265
data_agm007383265
_cell_length_a     6.42197
_cell_length_b     6.42197
_cell_length_c     6.42197
_cell_angle_alpha  38.51577
_cell_angle_beta   38.51577
_cell_angle_gamma  38.51577
_cell_volume       92.28315
_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 0.50000 0.50000 1.00000
  Be1 Be 0.72120 0.72120 0.72120 1.00000
  Be2 Be 0.27880 0.27880 0.27880 1.00000
  H1 H 0.80721 0.80721 0.80721 1.00000
  H2 H 0.36113 0.09147 0.72005 1.00000
  H3 H 0.19279 0.19279 0.19279 1.00000
  H4 H 0.09147 0.72005 0.36113 1.00000
  H5 H 0.90853 0.27995 0.63887 1.00000
  H6 H 0.72005 0.36113 0.09147 1.00000
  H7 H 0.27995 0.63887 0.90853 1.00000
  H8 H 0.63887 0.90853 0.27995 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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