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RbPa(TlSe2)2

Alexandria ALEX

Alex-ID: agm075817618 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
RbPa(TlSe2)2
Alex-ID
agm075817618
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
265.30
ų
Cell a
7.9878
Å
Cell b
7.9878
Å
Cell c
4.3471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPa(TlSe2)2
Rb
1.00 · 12.5%
Pa
1.00 · 12.5%
Tl
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0434
eV/atom
Corrected total energy
-37.5084
eV
Raw total energy
-37.5084
eV

Electronic Structure

Indirect band gap
0.4819
eV
Direct band gap
0.7592
eV
DOS at Fermi level
-0.1290
Total magnetisation
0.0822
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

RbPa(TlSe2)2

Computed at

2025-01-10 04:00:59

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: agm075817618).

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 agm075817618
data_agm075817618
_cell_length_a     7.98777
_cell_length_b     7.98777
_cell_length_c     4.34709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.95701
_cell_volume       265.30499
_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 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.28917 0.71083 0.50000 1.00000
  Se2 Se 0.71083 0.28917 0.50000 1.00000
  Se3 Se 0.69791 0.69791 0.00000 1.00000
  Se4 Se 0.30209 0.30209 0.00000 1.00000
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