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Hf3(TlSe3)2

Alexandria ALEX

Alex-ID: agm005601092 · Space group: C2/m (#12)

Basic Information

Formula
Hf3(TlSe3)2
Alex-ID
agm005601092
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.72
ų
Cell a
6.5041
Å
Cell b
6.5076
Å
Cell c
8.5430
Å
α angle
82.63
°
β angle
75.13
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(TlSe3)2
Hf
3.00 · 27.3%
Tl
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-1.0802
eV/atom
Corrected total energy
-67.4185
eV
Raw total energy
-67.4185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0435
eV
DOS at Fermi level
5.5699
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Hf4TlSe8 Tl

Computed at

2023-06-12 22:40:53.237411

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: agm005601092).

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 agm005601092
data_agm005601092
_cell_length_a     6.50415
_cell_length_b     6.50757
_cell_length_c     8.54298
_cell_angle_alpha  82.63307
_cell_angle_beta   75.13269
_cell_angle_gamma  60.01739
_cell_volume       302.71734
_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 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.33116 0.33768 1.00000 1.00000
  Hf3 Hf 0.66884 0.66232 0.00000 1.00000
  Tl1 Tl 0.16614 0.66772 0.50000 1.00000
  Tl2 Tl 0.83386 0.33228 0.50000 1.00000
  Se1 Se 0.39922 0.66749 0.80399 1.00000
  Se2 Se 0.73119 0.00000 0.80594 1.00000
  Se3 Se 0.06671 0.33251 0.80399 1.00000
  Se4 Se 0.26881 1.00000 0.19406 1.00000
  Se5 Se 0.60078 0.33251 0.19601 1.00000
  Se6 Se 0.93329 0.66749 0.19601 1.00000
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