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Rb2ZrTlSe4

Alexandria ALEX

Alex-ID: agm004769415 · Space group: Fddd (#70)

Basic Information

Formula
Rb2ZrTlSe4
Alex-ID
agm004769415
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
629.92
ų
Cell a
7.0918
Å
Cell b
8.1890
Å
Cell c
12.5451
Å
α angle
82.97
°
β angle
73.58
°
γ angle
64.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ZrTlSe4
Rb
4.00 · 25.0%
Zr
2.00 · 12.5%
Tl
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-0.9823
eV/atom
Corrected total energy
-69.3409
eV
Raw total energy
-69.3409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Zr(TlSe)4 RbTlSe2 Rb2ZrSe3 Rb4Zr3Se14

Computed at

2022-07-20 17:58:50.889792

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: agm004769415).

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 agm004769415
data_agm004769415
_cell_length_a     7.09178
_cell_length_b     8.18896
_cell_length_c     12.54506
_cell_angle_alpha  82.96989
_cell_angle_beta   73.58144
_cell_angle_gamma  64.34135
_cell_volume       629.92487
_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 0.18355 0.00000 0.63289 1.00000
  Rb2 Rb 0.81645 0.00000 0.36711 1.00000
  Rb3 Rb 0.56645 0.50000 0.86711 1.00000
  Rb4 Rb 0.93355 0.50000 0.13289 1.00000
  Zr1 Zr 0.75000 0.50000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.25000 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.25593 0.79536 0.11682 1.00000
  Se2 Se 0.16811 0.20464 0.88318 1.00000
  Se3 Se 0.94871 0.79536 0.88318 1.00000
  Se4 Se 0.62725 0.20464 0.11682 1.00000
  Se5 Se 0.49407 0.70464 0.38318 1.00000
  Se6 Se 0.58189 0.29536 0.61682 1.00000
  Se7 Se 0.80129 0.70464 0.61682 1.00000
  Se8 Se 0.12275 0.29536 0.38318 1.00000
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