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Rb(Tl2Pd)2

Alexandria ALEX

Alex-ID: agm005957776 · Space group: Immm (#71)

Basic Information

Formula
Rb(Tl2Pd)2
Alex-ID
agm005957776
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
201.04
ų
Cell a
6.9655
Å
Cell b
6.9655
Å
Cell c
5.5793
Å
α angle
66.38
°
β angle
66.38
°
γ angle
103.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Tl2Pd)2
Rb
1.00 · 14.3%
Tl
4.00 · 57.1%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
0.0042
eV/atom
Corrected total energy
-20.7888
eV
Raw total energy
-20.7888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_984_spg71

Decomposition

Rb5Tl9 RbTl4Pd TlPd

Computed at

2023-10-14 16:46:50

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: agm005957776).

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 agm005957776
data_agm005957776
_cell_length_a     6.96546
_cell_length_b     6.96545
_cell_length_c     5.57932
_cell_angle_alpha  66.37604
_cell_angle_beta   66.37603
_cell_angle_gamma  103.33354
_cell_volume       201.03989
_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
  Tl1 Tl 0.57661 0.92619 0.74824 1.00000
  Tl2 Tl 0.42339 0.07381 0.25176 1.00000
  Tl3 Tl 0.07381 0.42339 0.25176 1.00000
  Tl4 Tl 0.92619 0.57661 0.74824 1.00000
  Pd1 Pd 0.49921 0.49921 0.74438 1.00000
  Pd2 Pd 0.50079 0.50079 0.25562 1.00000
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