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Na2TlPbSe4

Alexandria ALEX

Alex-ID: agm004869779 · Space group: Imma (#74)

Basic Information

Formula
Na2TlPbSe4
Alex-ID
agm004869779
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
426.09
ų
Cell a
8.4515
Å
Cell b
8.4515
Å
Cell c
8.4354
Å
α angle
119.93
°
β angle
119.93
°
γ angle
90.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TlPbSe4
Na
4.00 · 25.0%
Tl
2.00 · 12.5%
Pb
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.5564
eV/atom
Corrected total energy
-54.2531
eV
Raw total energy
-54.2531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

NaTlSe2 Na7Tl3Se8 NaSe2 PbSe

Computed at

2023-02-07 13:28:24.608324

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: agm004869779).

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 agm004869779
data_agm004869779
_cell_length_a     8.45152
_cell_length_b     8.45153
_cell_length_c     8.43542
_cell_angle_alpha  119.92616
_cell_angle_beta   119.92619
_cell_angle_gamma  90.24401
_cell_volume       426.09061
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.50000 0.50000 1.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.99999 0.00000 1.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.00001 1.00000
  Pb2 Pb 1.00000 0.50000 0.49999 1.00000
  Se1 Se 0.24322 0.75399 0.99853 1.00000
  Se2 Se 0.74601 0.25678 0.50147 1.00000
  Se3 Se 0.25399 0.74321 0.49853 1.00000
  Se4 Se 0.75680 0.24601 0.00147 1.00000
  Se5 Se 0.75236 0.74917 0.98746 1.00000
  Se6 Se 0.75083 0.74764 0.51254 1.00000
  Se7 Se 0.24917 0.25236 0.48746 1.00000
  Se8 Se 0.24764 0.25083 0.01254 1.00000
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