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Rb3(Tl2Pd)2

Alexandria ALEX

Alex-ID: agm005647859 · Space group: C2/c (#15)

Basic Information

Formula
Rb3(Tl2Pd)2
Alex-ID
agm005647859
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
676.90
ų
Cell a
7.7797
Å
Cell b
9.9897
Å
Cell c
9.9897
Å
α angle
66.58
°
β angle
74.89
°
γ angle
74.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(Tl2Pd)2
Rb
6.00 · 33.3%
Tl
8.00 · 44.4%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.1253
eV/atom
Corrected total energy
-47.7628
eV
Raw total energy
-47.7628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_424_spg15

Decomposition

Rb2TlPd2 Rb8Tl11 Tl2Pd3

Computed at

2023-06-28 01:40:01.957394

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: agm005647859).

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 agm005647859
data_agm005647859
_cell_length_a     7.77973
_cell_length_b     9.98974
_cell_length_c     9.98974
_cell_angle_alpha  66.58302
_cell_angle_beta   74.88974
_cell_angle_gamma  74.88974
_cell_volume       676.90359
_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 0.86609 0.00712 0.22951 1.00000
  Rb2 Rb 0.63391 0.77049 0.99288 1.00000
  Rb3 Rb 0.13391 0.99288 0.77049 1.00000
  Rb4 Rb 0.36609 0.22951 0.00712 1.00000
  Rb5 Rb 0.25000 0.45459 0.54541 1.00000
  Rb6 Rb 0.75000 0.54541 0.45459 1.00000
  Tl1 Tl 0.33714 0.87875 0.41154 1.00000
  Tl2 Tl 0.16285 0.58846 0.12125 1.00000
  Tl3 Tl 0.66286 0.12125 0.58846 1.00000
  Tl4 Tl 0.83715 0.41154 0.87875 1.00000
  Tl5 Tl 0.05846 0.22299 0.38116 1.00000
  Tl6 Tl 0.44154 0.61884 0.77701 1.00000
  Tl7 Tl 0.94154 0.77701 0.61884 1.00000
  Tl8 Tl 0.55846 0.38116 0.22299 1.00000
  Pd1 Pd 0.41298 0.13840 0.41768 1.00000
  Pd2 Pd 0.08702 0.58232 0.86160 1.00000
  Pd3 Pd 0.58702 0.86160 0.58232 1.00000
  Pd4 Pd 0.91298 0.41768 0.13840 1.00000
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