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RbCe5Be3

Alexandria ALEX

Alex-ID: agm072394597 · Space group: P6/mmm (#191)

Basic Information

Formula
RbCe5Be3
Alex-ID
agm072394597
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
272.87
ų
Cell a
5.4613
Å
Cell b
5.4613
Å
Cell c
10.5641
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCe5Be3
Rb
1.00 · 11.1%
Ce
5.00 · 55.6%
Be
3.00 · 33.3%

Energy & Stability

Energy above hull
0.5999
eV/atom
Formation energy
0.5426
eV/atom
Corrected total energy
-36.9319
eV
Raw total energy
-36.9319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.2064
Total magnetisation
6.9663
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Rb CeBe13 Ce

Computed at

2025-02-17 18:06:47

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: agm072394597).

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 agm072394597
data_agm072394597
_cell_length_a     5.46128
_cell_length_b     5.46128
_cell_length_c     10.56406
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       272.86701
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.66667 0.33333 0.71805 1.00000
  Ce3 Ce 0.33333 0.66667 0.28195 1.00000
  Ce4 Ce 0.33333 0.66667 0.71805 1.00000
  Ce5 Ce 0.66667 0.33333 0.28195 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.50000 1.00000
  Be3 Be 0.00000 0.50000 0.50000 1.00000
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