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Tl3Ag2MoSe6

Alexandria ALEX

Alex-ID: agm004635891 · Space group: C2/m (#12)

Basic Information

Formula
Tl3Ag2MoSe6
Alex-ID
agm004635891
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.78
ų
Cell a
7.0454
Å
Cell b
7.0454
Å
Cell c
7.3584
Å
α angle
99.53
°
β angle
99.53
°
γ angle
119.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Ag2MoSe6
Tl
3.00 · 25.0%
Ag
2.00 · 16.7%
Mo
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
-0.1996
eV/atom
Corrected total energy
-46.9707
eV
Raw total energy
-46.9707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
6.4690
Total magnetisation
0.7490
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TlAgSe2 Tl2Se TlAgSe MoSe2

Computed at

2022-06-29 10:50:21.554043

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: agm004635891).

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 agm004635891
data_agm004635891
_cell_length_a     7.04544
_cell_length_b     7.04544
_cell_length_c     7.35839
_cell_angle_alpha  99.52677
_cell_angle_beta   99.52677
_cell_angle_gamma  119.63548
_cell_volume       299.78088
_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 0.16162 0.83838 0.50000 1.00000
  Tl2 Tl 0.83838 0.16162 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.33138 0.66862 0.00000 1.00000
  Ag2 Ag 0.66862 0.33138 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93626 0.62920 0.79425 1.00000
  Se2 Se 0.75653 0.75653 0.19815 1.00000
  Se3 Se 0.06374 0.37080 0.20575 1.00000
  Se4 Se 0.62920 0.93626 0.79425 1.00000
  Se5 Se 0.24347 0.24347 0.80185 1.00000
  Se6 Se 0.37080 0.06374 0.20575 1.00000
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