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Ho3Al(TlS2)4

Alexandria ALEX

Alex-ID: agm004728697 · Space group: R-3m (#166)

Basic Information

Formula
Ho3Al(TlS2)4
Alex-ID
agm004728697
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
401.64
ų
Cell a
7.8480
Å
Cell b
8.7888
Å
Cell c
7.8483
Å
α angle
116.53
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Al(TlS2)4
Ho
3.00 · 18.8%
Al
1.00 · 6.3%
Tl
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-1.6044
eV/atom
Corrected total energy
-85.6364
eV
Raw total energy
-80.3287
eV

Electronic Structure

Indirect band gap
0.7171
eV
Direct band gap
0.8770
eV
DOS at Fermi level
-0.0522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

HoTlS2 AlTlS2

Computed at

2023-02-01 15:41:36.248409

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: agm004728697).

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 agm004728697
data_agm004728697
_cell_length_a     7.84796
_cell_length_b     8.78877
_cell_length_c     7.84826
_cell_angle_alpha  116.53077
_cell_angle_beta   119.99875
_cell_angle_gamma  90.00000
_cell_volume       401.63916
_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
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  S1 S 0.21728 0.68763 0.97038 1.00000
  S2 S 0.21743 0.68776 0.43487 1.00000
  S3 S 0.26698 0.30096 0.53396 1.00000
  S4 S 0.75310 0.68763 0.97038 1.00000
  S5 S 0.24690 0.31237 0.02962 1.00000
  S6 S 0.73302 0.69904 0.46604 1.00000
  S7 S 0.78257 0.31224 0.56513 1.00000
  S8 S 0.78272 0.31237 0.02962 1.00000
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