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RbPa(TlI4)2

Alexandria ALEX

Alex-ID: agm004914031 · Space group: P2/m (#10)

Basic Information

Formula
RbPa(TlI4)2
Alex-ID
agm004914031
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
666.33
ų
Cell a
8.4888
Å
Cell b
7.5170
Å
Cell c
10.4466
Å
α angle
89.77
°
β angle
90.07
°
γ angle
88.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPa(TlI4)2
Rb
1.00 · 8.3%
Pa
1.00 · 8.3%
Tl
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.9137
eV/atom
Corrected total energy
-38.5648
eV
Raw total energy
-38.5648
eV

Electronic Structure

Indirect band gap
0.8502
eV
Direct band gap
0.8515
eV
DOS at Fermi level
-0.1929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

RbPaI6 TlI

Computed at

2023-01-06 20:15:27.413827

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: agm004914031).

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 agm004914031
data_agm004914031
_cell_length_a     8.48882
_cell_length_b     7.51700
_cell_length_c     10.44663
_cell_angle_alpha  89.77131
_cell_angle_beta   90.07377
_cell_angle_gamma  88.36469
_cell_volume       666.32715
_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 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.49998 0.49844 0.72871 1.00000
  Tl2 Tl 0.50002 0.50156 0.27129 1.00000
  I1 I 0.12916 0.75508 0.19999 1.00000
  I2 I 0.70649 0.80224 0.99792 1.00000
  I3 I 0.86742 0.24228 0.19852 1.00000
  I4 I 0.87084 0.24492 0.80001 1.00000
  I5 I 0.29351 0.19776 0.00208 1.00000
  I6 I 0.13258 0.75772 0.80148 1.00000
  I7 I 0.67393 0.70795 0.50042 1.00000
  I8 I 0.32607 0.29205 0.49958 1.00000
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