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Rb

Alexandria ALEX

Alex-ID: agm007757822 · Space group: Immm (#71)

Basic Information

Formula
Rb
Alex-ID
agm007757822
Elements
1
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
1,282.92
ų
Cell a
13.7028
Å
Cell b
13.7028
Å
Cell c
13.7028
Å
α angle
145.85
°
β angle
115.08
°
γ angle
75.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb
Rb
14.00 · 100.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
0.0261
eV/atom
Corrected total energy
-13.1802
eV
Raw total energy
-13.1802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
13.0198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_913_spg71

Decomposition

Rb

Computed at

2024-02-20 02:48:17

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: agm007757822).

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 agm007757822
data_agm007757822
_cell_length_a     13.70283
_cell_length_b     13.70283
_cell_length_c     13.70283
_cell_angle_alpha  145.85214
_cell_angle_beta   115.07779
_cell_angle_gamma  75.43725
_cell_volume       1282.91548
_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 0.93968 0.60387 0.33581 1.00000
  Rb2 Rb 0.93678 0.78069 0.15610 1.00000
  Rb3 Rb 0.73193 0.39613 0.33581 1.00000
  Rb4 Rb 0.68394 0.18394 0.50000 1.00000
  Rb5 Rb 0.62459 0.78069 0.84390 1.00000
  Rb6 Rb 0.50000 0.50000 0.00000 1.00000
  Rb7 Rb 0.37541 0.21931 0.15610 1.00000
  Rb8 Rb 0.31606 0.81606 0.50000 1.00000
  Rb9 Rb 0.26807 0.60387 0.66419 1.00000
  Rb10 Rb 0.06322 0.21931 0.84390 1.00000
  Rb11 Rb 0.06032 0.39613 0.66419 1.00000
  Rb12 Rb 0.00000 0.00000 0.00000 1.00000
  Rb13 Rb 0.68419 0.00000 0.68419 1.00000
  Rb14 Rb 0.31581 0.00000 0.31581 1.00000
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