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HfTl2Se3

Alexandria ALEX

Alex-ID: agm005756798 · Space group: C2/c (#15)

Basic Information

Formula
HfTl2Se3
Alex-ID
agm005756798
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
409.05
ų
Cell a
8.3584
Å
Cell b
8.3584
Å
Cell c
7.1557
Å
α angle
66.27
°
β angle
66.27
°
γ angle
69.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTl2Se3
Hf
2.00 · 16.7%
Tl
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-0.8467
eV/atom
Corrected total energy
-60.4754
eV
Raw total energy
-60.4754
eV

Electronic Structure

Indirect band gap
1.2371
eV
Direct band gap
1.2371
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_316_spg15

Decomposition

HfTl2Se3

Computed at

2023-08-24 21:29:30.124222

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: agm005756798).

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 agm005756798
data_agm005756798
_cell_length_a     8.35836
_cell_length_b     8.35836
_cell_length_c     7.15566
_cell_angle_alpha  66.26509
_cell_angle_beta   66.26501
_cell_angle_gamma  69.94989
_cell_volume       409.04888
_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
  Hf1 Hf 0.92497 0.07503 0.25000 1.00000
  Hf2 Hf 0.07503 0.92497 0.75000 1.00000
  Tl1 Tl 0.76897 0.51959 0.47358 1.00000
  Tl2 Tl 0.51959 0.76897 0.97358 1.00000
  Tl3 Tl 0.48041 0.23103 0.02642 1.00000
  Tl4 Tl 0.23103 0.48041 0.52642 1.00000
  Se1 Se 0.33781 0.66219 0.75000 1.00000
  Se2 Se 0.66219 0.33781 0.25000 1.00000
  Se3 Se 0.18731 0.10849 0.88790 1.00000
  Se4 Se 0.89151 0.81269 0.61210 1.00000
  Se5 Se 0.10849 0.18731 0.38790 1.00000
  Se6 Se 0.81269 0.89151 0.11210 1.00000
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