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Rb15H

Alexandria ALEX

Alex-ID: agm006567409 · Space group: I4/m (#87)

Basic Information

Formula
Rb15H
Alex-ID
agm006567409
Elements
2
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
1,296.24
ų
Cell a
13.0535
Å
Cell b
13.0535
Å
Cell c
13.0535
Å
α angle
129.35
°
β angle
129.35
°
γ angle
74.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb15H
Rb
15.00 · 93.8%
H
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
0.0006
eV/atom
Corrected total energy
-17.7436
eV
Raw total energy
-17.7436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB15_11_spg87

Decomposition

RbH Rb

Computed at

2024-02-19 22:19:48

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: agm006567409).

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 agm006567409
data_agm006567409
_cell_length_a     13.05351
_cell_length_b     13.05351
_cell_length_c     13.05351
_cell_angle_alpha  129.35043
_cell_angle_beta   129.35043
_cell_angle_gamma  74.44737
_cell_volume       1296.24001
_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 0.91151 0.27621 0.18772 1.00000
  Rb2 Rb 0.08849 0.72379 0.81228 1.00000
  Rb3 Rb 0.27621 0.08849 0.36470 1.00000
  Rb4 Rb 0.72379 0.91151 0.63530 1.00000
  Rb5 Rb 0.15169 0.15169 0.00000 1.00000
  Rb6 Rb 0.84831 0.84831 0.00000 1.00000
  Rb7 Rb 0.42538 0.03596 0.79515 1.00000
  Rb8 Rb 0.24081 0.63024 0.20485 1.00000
  Rb9 Rb 0.03596 0.24081 0.61058 1.00000
  Rb10 Rb 0.63024 0.42538 0.38942 1.00000
  Rb11 Rb 0.57462 0.96404 0.20485 1.00000
  Rb12 Rb 0.75919 0.36976 0.79515 1.00000
  Rb13 Rb 0.96404 0.75919 0.38942 1.00000
  Rb14 Rb 0.36976 0.57462 0.61058 1.00000
  Rb15 Rb 0.50000 0.50000 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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