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CeBeRu

Alexandria ALEX

Alex-ID: agm005694592 · Space group: Pnma (#62)

Basic Information

Formula
CeBeRu
Alex-ID
agm005694592
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
201.60
ų
Cell a
4.4449
Å
Cell b
6.4897
Å
Cell c
6.9888
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeBeRu
Ce
4.00 · 33.3%
Be
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.3040
eV/atom
Corrected total energy
-79.3914
eV
Raw total energy
-79.3914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
12.6223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7980_spg14

Decomposition

Ce4Ru3 Ce16Ru9 Be3Ru

Computed at

2023-06-16 22:27:41.545886

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: agm005694592).

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 agm005694592
data_agm005694592
_cell_length_a     4.44487
_cell_length_b     6.48975
_cell_length_c     6.98882
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.60017
_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 0.25000 0.82146 0.47032 1.00000
  Ce2 Ce 0.75000 0.32146 0.02968 1.00000
  Ce3 Ce 0.25000 0.67854 0.97032 1.00000
  Ce4 Ce 0.75000 0.17854 0.52968 1.00000
  Be1 Be 0.75000 0.88398 0.18424 1.00000
  Be2 Be 0.75000 0.61602 0.68424 1.00000
  Be3 Be 0.25000 0.11602 0.81576 1.00000
  Be4 Be 0.25000 0.38398 0.31576 1.00000
  Ru1 Ru 0.75000 0.54369 0.35197 1.00000
  Ru2 Ru 0.75000 0.95631 0.85197 1.00000
  Ru3 Ru 0.25000 0.04369 0.14803 1.00000
  Ru4 Ru 0.25000 0.45631 0.64803 1.00000
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