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Rb2Sb2H5

Alexandria ALEX

Alex-ID: agm007131679 · Space group: Imma (#74)

Basic Information

Formula
Rb2Sb2H5
Alex-ID
agm007131679
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
358.00
ų
Cell a
12.6021
Å
Cell b
12.6021
Å
Cell c
12.6021
Å
α angle
154.59
°
β angle
155.33
°
γ angle
35.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Sb2H5
Rb
4.00 · 22.2%
Sb
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2553
eV/atom
Formation energy
0.0334
eV/atom
Corrected total energy
-52.1561
eV
Raw total energy
-52.1561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1025
eV
DOS at Fermi level
4.0077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

RbH7 SbH3 RbSb

Computed at

2024-01-27 21:11:52.676754

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: agm007131679).

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 agm007131679
data_agm007131679
_cell_length_a     12.60213
_cell_length_b     12.60213
_cell_length_c     12.60213
_cell_angle_alpha  154.59487
_cell_angle_beta   155.32618
_cell_angle_gamma  35.70860
_cell_volume       358.00065
_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 0.12189 0.12186 0.00003 1.00000
  Rb2 Rb 0.87811 0.87814 0.99997 1.00000
  Rb3 Rb 0.62183 0.62186 0.99997 1.00000
  Rb4 Rb 0.37817 0.37814 0.00003 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.28360 0.75000 0.53360 1.00000
  Sb4 Sb 0.71640 0.25000 0.46640 1.00000
  H1 H 0.22389 0.72389 0.00000 1.00000
  H2 H 0.77611 0.77611 0.50000 1.00000
  H3 H 0.22389 0.22389 0.50000 1.00000
  H4 H 0.77611 0.27611 0.00000 1.00000
  H5 H 0.16036 0.66400 0.49636 1.00000
  H6 H 0.83964 0.33600 0.50364 1.00000
  H7 H 0.66764 0.16400 0.50364 1.00000
  H8 H 0.33236 0.83600 0.49636 1.00000
  H9 H 0.00000 0.50000 0.00000 1.00000
  H10 H 0.00000 0.00000 0.50000 1.00000
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