Navigation

HEAS Data Platform · Materials Science Database

TlAg(PbSe2)2

Alexandria ALEX

Alex-ID: agm004858752 · Space group: P2/m (#10)

Basic Information

Formula
TlAg(PbSe2)2
Alex-ID
agm004858752
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
214.19
ų
Cell a
4.2975
Å
Cell b
7.2267
Å
Cell c
7.2922
Å
α angle
71.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAg(PbSe2)2
Tl
1.00 · 12.5%
Ag
1.00 · 12.5%
Pb
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.3135
eV/atom
Corrected total energy
-29.1050
eV
Raw total energy
-29.1050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0368
eV
DOS at Fermi level
3.3370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

TlAgSe2 PbSe

Computed at

2022-07-20 11:43:43.998523

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: agm004858752).

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 agm004858752
data_agm004858752
_cell_length_a     4.29748
_cell_length_b     7.22669
_cell_length_c     7.29217
_cell_angle_alpha  71.04518
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       214.18934
_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
  Tl1 Tl 0.50000 0.50000 1.00000 1.00000
  Ag1 Ag 0.00000 0.49999 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 1.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.73956 0.74015 1.00000
  Se2 Se 1.00000 0.26044 0.25985 1.00000
  Se3 Se 0.50000 0.73296 0.26209 1.00000
  Se4 Se 0.50000 0.26705 0.73791 1.00000
Get direct link