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Rb(Tl2Pt)4

Alexandria ALEX

Alex-ID: agm006044552 · Space group: C2/m (#12)

Basic Information

Formula
Rb(Tl2Pt)4
Alex-ID
agm006044552
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.79
ų
Cell a
4.1125
Å
Cell b
10.1982
Å
Cell c
9.2505
Å
α angle
77.79
°
β angle
77.16
°
γ angle
78.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Tl2Pt)4
Rb
1.00 · 7.7%
Tl
8.00 · 61.5%
Pt
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.0779
eV/atom
Corrected total energy
-45.2629
eV
Raw total energy
-45.2629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_194_spg8

Decomposition

Tl2Pt RbTl5Pt3 Tl

Computed at

2023-08-30 19:13:16.013981

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: agm006044552).

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 agm006044552
data_agm006044552
_cell_length_a     4.11246
_cell_length_b     10.19815
_cell_length_c     9.25047
_cell_angle_alpha  77.78579
_cell_angle_beta   77.15678
_cell_angle_gamma  78.36783
_cell_volume       364.79388
_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 0.51572 0.00169 0.96687 1.00000
  Tl1 Tl 0.14124 0.33358 0.38393 1.00000
  Tl2 Tl 0.58462 0.62148 0.20928 1.00000
  Tl3 Tl 0.44680 0.38191 0.72449 1.00000
  Tl4 Tl 0.89025 0.66973 0.54978 1.00000
  Tl5 Tl 0.83504 0.01188 0.31804 1.00000
  Tl6 Tl 0.20662 0.72108 0.86569 1.00000
  Tl7 Tl 0.19635 0.99151 0.61578 1.00000
  Tl8 Tl 0.82483 0.28238 0.06797 1.00000
  Pt1 Pt 0.39690 0.81932 0.38688 1.00000
  Pt2 Pt 0.81257 0.52760 0.84726 1.00000
  Pt3 Pt 0.21884 0.47588 0.08644 1.00000
  Pt4 Pt 0.63451 0.18403 0.54694 1.00000
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