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Hf4TlS8

Alexandria ALEX

Alex-ID: agm060168665 · Space group: C2/m (#12)

Basic Information

Formula
Hf4TlS8
Alex-ID
agm060168665
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.27
ų
Cell a
7.2420
Å
Cell b
7.2420
Å
Cell c
10.1592
Å
α angle
58.04
°
β angle
58.04
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4TlS8
Hf
4.00 · 30.8%
Tl
1.00 · 7.7%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.8961
eV/atom
Corrected total energy
-99.8490
eV
Raw total energy
-94.5413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_10_spg166

Decomposition

Hf4TlS8

Computed at

2024-10-02 08:54:20.693709

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: agm060168665).

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 agm060168665
data_agm060168665
_cell_length_a     7.24204
_cell_length_b     7.24204
_cell_length_c     10.15924
_cell_angle_alpha  58.04234
_cell_angle_beta   58.04234
_cell_angle_gamma  60.01883
_cell_volume       365.27479
_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 0.75240 0.24760 0.00000 1.00000
  Hf2 Hf 0.24760 0.75240 0.00000 1.00000
  Hf3 Hf 0.24598 0.24598 0.00652 1.00000
  Hf4 Hf 0.75402 0.75402 0.99348 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  S1 S 0.98976 0.49432 0.18433 1.00000
  S2 S 0.49432 0.98976 0.18433 1.00000
  S3 S 0.49464 0.49464 0.18051 1.00000
  S4 S 0.99070 0.99070 0.18548 1.00000
  S5 S 0.00930 0.00930 0.81452 1.00000
  S6 S 0.50536 0.50536 0.81949 1.00000
  S7 S 0.50568 0.01024 0.81567 1.00000
  S8 S 0.01024 0.50568 0.81567 1.00000
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