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TlAg2(BiSe2)3

Alexandria ALEX

Alex-ID: agm004604384 · Space group: C2/m (#12)

Basic Information

Formula
TlAg2(BiSe2)3
Alex-ID
agm004604384
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.11
ų
Cell a
4.2538
Å
Cell b
8.6503
Å
Cell c
9.3448
Å
α angle
102.76
°
β angle
103.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAg2(BiSe2)3
Tl
1.00 · 8.3%
Ag
2.00 · 16.7%
Bi
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.3023
eV/atom
Corrected total energy
-44.2823
eV
Raw total energy
-44.2823
eV

Electronic Structure

Indirect band gap
0.4228
eV
Direct band gap
0.5269
eV
DOS at Fermi level
0.0836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

Ag2Se TlBiSe2 Bi2Se3

Computed at

2022-06-29 07:03:32.816882

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: agm004604384).

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 agm004604384
data_agm004604384
_cell_length_a     4.25379
_cell_length_b     8.65028
_cell_length_c     9.34480
_cell_angle_alpha  102.75939
_cell_angle_beta   103.15594
_cell_angle_gamma  90.00000
_cell_volume       326.10528
_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 0.00000 0.00000 1.00000
  Ag1 Ag 0.83238 0.66984 0.66477 1.00000
  Ag2 Ag 0.16762 0.33016 0.33523 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.83347 0.16716 0.66693 1.00000
  Bi3 Bi 0.16653 0.83284 0.33307 1.00000
  Se1 Se 0.32521 0.90634 0.65042 1.00000
  Se2 Se 0.67139 0.59635 0.34278 1.00000
  Se3 Se 0.67479 0.09366 0.34958 1.00000
  Se4 Se 0.01186 0.27267 0.02372 1.00000
  Se5 Se 0.98814 0.72733 0.97628 1.00000
  Se6 Se 0.32861 0.40365 0.65722 1.00000
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