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RbMg3Tl2

Alexandria ALEX

Alex-ID: agm017222593 · Space group: Cmcm (#63)

Basic Information

Formula
RbMg3Tl2
Alex-ID
agm017222593
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
377.92
ų
Cell a
7.7222
Å
Cell b
7.7222
Å
Cell c
6.4511
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMg3Tl2
Rb
2.00 · 16.7%
Mg
6.00 · 50.0%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
0.0199
eV/atom
Corrected total energy
-20.7287
eV
Raw total energy
-20.7287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
5.3373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_38_spg63

Decomposition

Mg3Tl Rb8Tl11 Mg

Computed at

2025-04-14 03:11:06

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: agm017222593).

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 agm017222593
data_agm017222593
_cell_length_a     7.72221
_cell_length_b     7.72221
_cell_length_c     6.45111
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.76861
_cell_volume       377.92101
_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 0.34278 0.34278 0.75000 1.00000
  Rb2 Rb 0.65722 0.65722 0.25000 1.00000
  Mg1 Mg 0.09232 0.44848 0.25000 1.00000
  Mg2 Mg 0.44848 0.09232 0.25000 1.00000
  Mg3 Mg 0.90768 0.55152 0.75000 1.00000
  Mg4 Mg 0.04848 0.04848 0.25000 1.00000
  Mg5 Mg 0.95152 0.95152 0.75000 1.00000
  Mg6 Mg 0.55152 0.90768 0.75000 1.00000
  Tl1 Tl 0.22027 0.77973 0.00000 1.00000
  Tl2 Tl 0.22027 0.77973 0.50000 1.00000
  Tl3 Tl 0.77973 0.22027 0.50000 1.00000
  Tl4 Tl 0.77973 0.22027 0.00000 1.00000
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