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RbBe

Alexandria ALEX

Alex-ID: agm004450331 · Space group: I-43m (#217)

Basic Information

Formula
RbBe
Alex-ID
agm004450331
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
1,007.73
ų
Cell a
10.0257
Å
Cell b
10.0257
Å
Cell c
10.0257
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBe
Rb
8.00 · 50.0%
Be
8.00 · 50.0%

Energy & Stability

Energy above hull
0.8336
eV/atom
Formation energy
0.8336
eV/atom
Corrected total energy
-24.2125
eV
Raw total energy
-24.2125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1453
Total magnetisation
4.2806
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

Be Rb

Computed at

2022-05-29 13:53:09.098548

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: agm004450331).

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 agm004450331
data_agm004450331
_cell_length_a     10.02571
_cell_length_b     10.02571
_cell_length_c     10.02571
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1007.73426
_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 0.28227 0.28227 0.28227 1.00000
  Rb2 Rb 0.28227 0.71773 0.71773 1.00000
  Rb3 Rb 0.71773 0.28227 0.71773 1.00000
  Rb4 Rb 0.71773 0.71773 0.28227 1.00000
  Rb5 Rb 0.78227 0.78227 0.78227 1.00000
  Rb6 Rb 0.78227 0.21773 0.21773 1.00000
  Rb7 Rb 0.21773 0.78227 0.21773 1.00000
  Rb8 Rb 0.21773 0.21773 0.78227 1.00000
  Be1 Be 0.07274 0.07274 0.07274 1.00000
  Be2 Be 0.07274 0.92726 0.92726 1.00000
  Be3 Be 0.92726 0.07274 0.92726 1.00000
  Be4 Be 0.92726 0.92726 0.07274 1.00000
  Be5 Be 0.57274 0.57274 0.57274 1.00000
  Be6 Be 0.57274 0.42726 0.42726 1.00000
  Be7 Be 0.42726 0.57274 0.42726 1.00000
  Be8 Be 0.42726 0.42726 0.57274 1.00000
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