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HfTl2(SbS3)2

Alexandria ALEX

Alex-ID: agm031024009 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
HfTl2(SbS3)2
Alex-ID
agm031024009
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.67
ų
Cell a
6.7869
Å
Cell b
6.7869
Å
Cell c
7.8805
Å
α angle
81.52
°
β angle
98.48
°
γ angle
60.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTl2(SbS3)2
Hf
1.00 · 9.1%
Tl
2.00 · 18.2%
Sb
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0461
eV/atom
Corrected total energy
-59.2028
eV
Raw total energy
-55.2221
eV

Electronic Structure

Indirect band gap
1.4183
eV
Direct band gap
1.4405
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

HfTl2(SbS3)2

Computed at

2025-01-03 18:35:24

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: agm031024009).

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 agm031024009
data_agm031024009
_cell_length_a     6.78689
_cell_length_b     6.78689
_cell_length_c     7.88045
_cell_angle_alpha  81.51660
_cell_angle_beta   98.48340
_cell_angle_gamma  60.37880
_cell_volume       301.66619
_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 0.50000 1.00000
  Tl1 Tl 0.83205 0.83205 0.00000 1.00000
  Tl2 Tl 0.16795 0.16795 0.00000 1.00000
  Sb1 Sb 0.33163 0.33163 0.50000 1.00000
  Sb2 Sb 0.66837 0.66837 0.50000 1.00000
  S1 S 0.24298 0.75702 0.30467 1.00000
  S2 S 0.62111 0.06379 0.30851 1.00000
  S3 S 0.75702 0.24298 0.69533 1.00000
  S4 S 0.93621 0.37889 0.30851 1.00000
  S5 S 0.37889 0.93621 0.69149 1.00000
  S6 S 0.06379 0.62111 0.69149 1.00000
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