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Rb2Tl2H7

Alexandria ALEX

Alex-ID: agm006325003 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Tl2H7
Alex-ID
agm006325003
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.92
ų
Cell a
8.0144
Å
Cell b
8.0144
Å
Cell c
3.7988
Å
α angle
74.21
°
β angle
74.21
°
γ angle
86.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tl2H7
Rb
2.00 · 18.2%
Tl
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0958
eV/atom
Formation energy
-0.0364
eV/atom
Corrected total energy
-29.7462
eV
Raw total energy
-29.7462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_242_spg12

Decomposition

RbH7 Tl RbH

Computed at

2024-08-13 17:14:42.919751

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: agm006325003).

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 agm006325003
data_agm006325003
_cell_length_a     8.01442
_cell_length_b     8.01442
_cell_length_c     3.79876
_cell_angle_alpha  74.20989
_cell_angle_beta   74.20989
_cell_angle_gamma  86.21875
_cell_volume       225.92209
_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 0.82294 0.82294 0.19792 1.00000
  Rb2 Rb 0.17706 0.17706 0.80208 1.00000
  Tl1 Tl 0.65672 0.34328 0.00000 1.00000
  Tl2 Tl 0.34328 0.65672 0.00000 1.00000
  H1 H 0.04037 0.52730 0.93982 1.00000
  H2 H 0.47270 0.95963 0.06018 1.00000
  H3 H 0.95963 0.47270 0.06018 1.00000
  H4 H 0.52730 0.04037 0.93982 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  H6 H 0.62000 0.62000 0.89720 1.00000
  H7 H 0.38000 0.38000 0.10280 1.00000
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