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Rb(MgTl2)4

Alexandria ALEX

Alex-ID: agm097950643 · Space group: P1 (#1)

Basic Information

Formula
Rb(MgTl2)4
Alex-ID
agm097950643
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
381.30
ų
Cell a
6.1384
Å
Cell b
8.7233
Å
Cell c
10.0437
Å
α angle
53.19
°
β angle
62.77
°
γ angle
70.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(MgTl2)4
Rb
1.00 · 7.7%
Mg
4.00 · 30.8%
Tl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.0093
eV/atom
Corrected total energy
-26.3964
eV
Raw total energy
-26.3964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_624_spg8

Decomposition

Mg2Tl Tl RbTl3

Computed at

2025-06-16 18:09:00

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: agm097950643).

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 agm097950643
data_agm097950643
_cell_length_a     6.13838
_cell_length_b     8.72327
_cell_length_c     10.04374
_cell_angle_alpha  53.18671
_cell_angle_beta   62.77359
_cell_angle_gamma  70.22084
_cell_volume       381.29907
_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 0.44325 0.20197 0.93148 1.00000
  Mg1 Mg 0.95503 0.64955 0.02524 1.00000
  Mg2 Mg 0.13185 0.83627 0.41529 1.00000
  Mg3 Mg 0.75407 0.22979 0.25188 1.00000
  Mg4 Mg 0.98810 0.48709 0.48098 1.00000
  Tl1 Tl 0.83317 0.89850 0.19811 1.00000
  Tl2 Tl 0.75399 0.98407 0.66546 1.00000
  Tl3 Tl 0.53471 0.48244 0.43784 1.00000
  Tl4 Tl 0.89996 0.49481 0.81835 1.00000
  Tl5 Tl 0.40354 0.66859 0.07505 1.00000
  Tl6 Tl 0.44386 0.75213 0.63308 1.00000
  Tl7 Tl 0.21630 0.22988 0.31805 1.00000
  Tl8 Tl 0.14217 0.08491 0.74920 1.00000
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