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Rb2Tl2H5

Alexandria ALEX

Alex-ID: agm007131672 · Space group: Imma (#74)

Basic Information

Formula
Rb2Tl2H5
Alex-ID
agm007131672
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
342.65
ų
Cell a
10.3881
Å
Cell b
10.3881
Å
Cell c
10.3881
Å
α angle
146.29
°
β angle
146.43
°
γ angle
48.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tl2H5
Rb
4.00 · 22.2%
Tl
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1551
eV/atom
Formation energy
0.0174
eV/atom
Corrected total energy
-45.4196
eV
Raw total energy
-45.4196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0803
eV
DOS at Fermi level
3.9615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_237_spg46

Decomposition

RbH7 Tl RbH

Computed at

2024-08-07 21:03:52.093603

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: agm007131672).

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 agm007131672
data_agm007131672
_cell_length_a     10.38807
_cell_length_b     10.38807
_cell_length_c     10.38807
_cell_angle_alpha  146.28653
_cell_angle_beta   146.42544
_cell_angle_gamma  48.31840
_cell_volume       342.64833
_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 0.61851 0.61783 0.99932 1.00000
  Rb2 Rb 0.38149 0.38217 0.00068 1.00000
  Rb3 Rb 0.11851 0.11918 0.00068 1.00000
  Rb4 Rb 0.88149 0.88082 0.99932 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.25000 0.76177 0.51177 1.00000
  Tl4 Tl 0.75000 0.23823 0.48823 1.00000
  H1 H 0.25214 0.75214 0.00000 1.00000
  H2 H 0.24786 0.24786 0.50000 1.00000
  H3 H 0.75214 0.75214 0.50000 1.00000
  H4 H 0.74786 0.24786 0.00000 1.00000
  H5 H 0.12088 0.61014 0.48926 1.00000
  H6 H 0.87912 0.38986 0.51074 1.00000
  H7 H 0.62088 0.13162 0.51074 1.00000
  H8 H 0.37912 0.86838 0.48926 1.00000
  H9 H 0.00000 0.50000 0.00000 1.00000
  H10 H 0.50000 0.50000 0.50000 1.00000
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