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RbTl4Pt

Alexandria ALEX

Alex-ID: agm016364192 · Space group: C2/m (#12)

Basic Information

Formula
RbTl4Pt
Alex-ID
agm016364192
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.40
ų
Cell a
5.7905
Å
Cell b
6.5985
Å
Cell c
10.4041
Å
α angle
87.14
°
β angle
106.11
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTl4Pt
Rb
2.00 · 16.7%
Tl
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1260
eV/atom
Corrected total energy
-34.5538
eV
Raw total energy
-34.5538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
5.6389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_201_spg2

Decomposition

RbTl4Pt

Computed at

2024-12-12 00:34:03

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: agm016364192).

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 agm016364192
data_agm016364192
_cell_length_a     5.79048
_cell_length_b     6.59849
_cell_length_c     10.40408
_cell_angle_alpha  87.13622
_cell_angle_beta   106.10966
_cell_angle_gamma  89.98967
_cell_volume       381.39636
_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 0.75386 0.72815 0.50822 1.00000
  Rb2 Rb 0.24614 0.27185 0.49178 1.00000
  Tl1 Tl 0.94212 0.66713 0.88358 1.00000
  Tl2 Tl 0.12014 0.81333 0.24146 1.00000
  Tl3 Tl 0.61946 0.15654 0.23925 1.00000
  Tl4 Tl 0.56043 0.64845 0.12136 1.00000
  Tl5 Tl 0.43957 0.35155 0.87864 1.00000
  Tl6 Tl 0.38054 0.84346 0.76075 1.00000
  Tl7 Tl 0.87986 0.18667 0.75854 1.00000
  Tl8 Tl 0.05788 0.33287 0.11642 1.00000
  Pt1 Pt 0.25091 0.99985 0.00026 1.00000
  Pt2 Pt 0.74909 0.00015 0.99974 1.00000
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