Navigation

HEAS Data Platform · Materials Science Database

RbBeTlH4

Alexandria ALEX

Alex-ID: agm094874339 · Space group: P2_1/m (#11)

Basic Information

Formula
RbBeTlH4
Alex-ID
agm094874339
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
258.57
ų
Cell a
8.0210
Å
Cell b
5.4588
Å
Cell c
6.6298
Å
α angle
90.00
°
β angle
117.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBeTlH4
Rb
2.00 · 14.3%
Be
2.00 · 14.3%
Tl
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
-0.1401
eV/atom
Corrected total energy
-41.9990
eV
Raw total energy
-41.9990
eV

Electronic Structure

Indirect band gap
2.3194
eV
Direct band gap
2.3444
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_513_spg11

Decomposition

RbBeH3 Tl TlH3

Computed at

2025-05-27 16:40:39

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: agm094874339).

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 agm094874339
data_agm094874339
_cell_length_a     8.02099
_cell_length_b     5.45884
_cell_length_c     6.62979
_cell_angle_alpha  90.00000
_cell_angle_beta   117.03383
_cell_angle_gamma  90.00000
_cell_volume       258.56976
_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 0.90514 0.75000 0.21256 1.00000
  Rb2 Rb 0.09486 0.25000 0.78744 1.00000
  Be1 Be 0.76878 0.75000 0.62091 1.00000
  Be2 Be 0.23122 0.25000 0.37909 1.00000
  Tl1 Tl 0.60318 0.25000 0.70866 1.00000
  Tl2 Tl 0.39682 0.75000 0.29134 1.00000
  H1 H 0.74212 0.53244 0.48223 1.00000
  H2 H 0.25788 0.46756 0.51777 1.00000
  H3 H 0.25788 0.03244 0.51777 1.00000
  H4 H 0.74212 0.96756 0.48223 1.00000
  H5 H 0.05196 0.25000 0.18478 1.00000
  H6 H 0.94804 0.75000 0.81522 1.00000
  H7 H 0.61438 0.75000 0.68346 1.00000
  H8 H 0.38562 0.25000 0.31654 1.00000
Get direct link