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Rb(MgTl)2

Alexandria ALEX

Alex-ID: agm005832089 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Rb(MgTl)2
Alex-ID
agm005832089
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
184.84
ų
Cell a
4.8763
Å
Cell b
4.8763
Å
Cell c
8.7587
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(MgTl)2
Rb
1.00 · 20.0%
Mg
2.00 · 40.0%
Tl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
0.0148
eV/atom
Corrected total energy
-8.8154
eV
Raw total energy
-8.8154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1854_spg65

Decomposition

Mg3Tl Rb8Tl11 Mg

Computed at

2023-08-03 21:57:36.446600

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: agm005832089).

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 agm005832089
data_agm005832089
_cell_length_a     4.87633
_cell_length_b     4.87633
_cell_length_c     8.75873
_cell_angle_alpha  89.99963
_cell_angle_beta   90.00025
_cell_angle_gamma  117.44004
_cell_volume       184.83855
_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 0.00000 1.00000
  Mg1 Mg 0.83010 0.16990 0.50000 1.00000
  Mg2 Mg 0.16990 0.83010 0.50000 1.00000
  Tl1 Tl 0.50001 0.50001 0.69231 1.00000
  Tl2 Tl 0.49999 0.49999 0.30769 1.00000
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