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Rb4Tl5Pt3

Alexandria ALEX

Alex-ID: agm005693059 · Space group: C2/m (#12)

Basic Information

Formula
Rb4Tl5Pt3
Alex-ID
agm005693059
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.25
ų
Cell a
5.3523
Å
Cell b
10.1828
Å
Cell c
12.1765
Å
α angle
136.89
°
β angle
89.97
°
γ angle
105.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Tl5Pt3
Rb
4.00 · 33.3%
Tl
5.00 · 41.7%
Pt
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.0910
eV/atom
Corrected total energy
-35.0579
eV
Raw total energy
-35.0579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_81_spg12

Decomposition

RbTl2Pt Rb8Tl11 RbPt2

Computed at

2023-06-29 14:44:06.843374

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: agm005693059).

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 agm005693059
data_agm005693059
_cell_length_a     5.35235
_cell_length_b     10.18279
_cell_length_c     12.17650
_cell_angle_alpha  136.89369
_cell_angle_beta   89.96632
_cell_angle_gamma  105.12664
_cell_volume       419.25119
_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 0.95333 0.90975 0.14241 1.00000
  Rb2 Rb 0.68427 0.37004 0.55323 1.00000
  Rb3 Rb 0.31574 0.62996 0.44677 1.00000
  Rb4 Rb 0.04670 0.09026 0.85760 1.00000
  Tl1 Tl 0.37744 0.75813 0.85020 1.00000
  Tl2 Tl 0.99995 0.00000 0.50000 1.00000
  Tl3 Tl 0.32075 0.64437 0.15543 1.00000
  Tl4 Tl 0.67924 0.35563 0.84456 1.00000
  Tl5 Tl 0.62259 0.24187 0.14981 1.00000
  Pt1 Pt 0.76352 0.52958 0.16074 1.00000
  Pt2 Pt 0.49996 1.00000 0.50000 1.00000
  Pt3 Pt 0.23650 0.47042 0.83925 1.00000
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