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RbTl3Pt2

Alexandria ALEX

Alex-ID: agm005802574 · Space group: C2/m (#12)

Basic Information

Formula
RbTl3Pt2
Alex-ID
agm005802574
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.52
ų
Cell a
3.9856
Å
Cell b
8.9999
Å
Cell c
10.2666
Å
α angle
80.63
°
β angle
78.81
°
γ angle
77.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTl3Pt2
Rb
2.00 · 16.7%
Tl
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-0.0486
eV/atom
Corrected total energy
-41.0678
eV
Raw total energy
-41.0678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0879
eV
DOS at Fermi level
4.7867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1487_spg12

Decomposition

RbTl2Pt RbTl5Pt3 RbPt2

Computed at

2023-08-24 13:16:49.162110

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: agm005802574).

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 agm005802574
data_agm005802574
_cell_length_a     3.98564
_cell_length_b     8.99985
_cell_length_c     10.26655
_cell_angle_alpha  80.63494
_cell_angle_beta   78.80738
_cell_angle_gamma  77.20708
_cell_volume       349.52018
_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 0.88357 0.52761 0.70525 1.00000
  Rb2 Rb 0.11643 0.47239 0.29475 1.00000
  Tl1 Tl 0.17487 0.86951 0.78075 1.00000
  Tl2 Tl 0.82513 0.13049 0.21925 1.00000
  Tl3 Tl 0.43090 0.20389 0.93430 1.00000
  Tl4 Tl 0.56910 0.79611 0.06570 1.00000
  Tl5 Tl 0.59928 0.22576 0.57568 1.00000
  Tl6 Tl 0.40072 0.77424 0.42432 1.00000
  Pt1 Pt 0.21295 0.60119 0.97291 1.00000
  Pt2 Pt 0.78705 0.39881 0.02709 1.00000
  Pt3 Pt 0.75548 0.91057 0.57846 1.00000
  Pt4 Pt 0.24452 0.08943 0.42154 1.00000
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