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RbBe2TlF8

Alexandria ALEX

Alex-ID: agm004882004 · Space group: C2/m (#12)

Basic Information

Formula
RbBe2TlF8
Alex-ID
agm004882004
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.82
ų
Cell a
4.9984
Å
Cell b
4.9984
Å
Cell c
8.4637
Å
α angle
85.67
°
β angle
85.67
°
γ angle
66.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBe2TlF8
Rb
1.00 · 8.3%
Be
2.00 · 16.7%
Tl
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-3.0243
eV/atom
Corrected total energy
-58.4422
eV
Raw total energy
-58.4422
eV

Electronic Structure

Indirect band gap
2.9114
eV
Direct band gap
2.9558
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1755
μB

Additional Information

Prototype ID

ABC2D8_13_spg5

Decomposition

RbTl2F7 RbBe2F5 BeF2

Computed at

2022-08-10 09:46:44.157936

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: agm004882004).

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 agm004882004
data_agm004882004
_cell_length_a     4.99842
_cell_length_b     4.99842
_cell_length_c     8.46366
_cell_angle_alpha  85.67262
_cell_angle_beta   85.67262
_cell_angle_gamma  66.98135
_cell_volume       193.82288
_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 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.61963 0.61963 0.21242 1.00000
  Be2 Be 0.38037 0.38037 0.78758 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  F1 F 0.72466 0.25604 0.80596 1.00000
  F2 F 0.73939 0.73939 0.05436 1.00000
  F3 F 0.68925 0.68925 0.36813 1.00000
  F4 F 0.31075 0.31075 0.63187 1.00000
  F5 F 0.26061 0.26061 0.94564 1.00000
  F6 F 0.25604 0.72466 0.80596 1.00000
  F7 F 0.74396 0.27534 0.19404 1.00000
  F8 F 0.27534 0.74396 0.19404 1.00000
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