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Y2Tl3InSe6

Alexandria ALEX

Alex-ID: agm004628362 · Space group: C2/m (#12)

Basic Information

Formula
Y2Tl3InSe6
Alex-ID
agm004628362
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.02
ų
Cell a
7.2077
Å
Cell b
7.2077
Å
Cell c
8.1420
Å
α angle
98.53
°
β angle
98.53
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Tl3InSe6
Y
2.00 · 16.7%
Tl
3.00 · 25.0%
In
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-1.0678
eV/atom
Corrected total energy
-56.5521
eV
Raw total energy
-56.5521
eV

Electronic Structure

Indirect band gap
0.2898
eV
Direct band gap
0.2949
eV
DOS at Fermi level
0.0071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TlInSe2 YTlSe2

Computed at

2022-06-29 14:11:35.829862

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: agm004628362).

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 agm004628362
data_agm004628362
_cell_length_a     7.20766
_cell_length_b     7.20766
_cell_length_c     8.14202
_cell_angle_alpha  98.52951
_cell_angle_beta   98.52951
_cell_angle_gamma  119.95113
_cell_volume       350.02187
_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
  Y1 Y 0.33389 0.66611 0.00000 1.00000
  Y2 Y 0.66611 0.33389 0.00000 1.00000
  Tl1 Tl 0.17048 0.82952 0.50000 1.00000
  Tl2 Tl 0.82952 0.17048 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93277 0.60718 0.79833 1.00000
  Se2 Se 0.74189 0.74189 0.20626 1.00000
  Se3 Se 0.06723 0.39282 0.20167 1.00000
  Se4 Se 0.60718 0.93277 0.79833 1.00000
  Se5 Se 0.25811 0.25811 0.79374 1.00000
  Se6 Se 0.39282 0.06723 0.20167 1.00000
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