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Hf2Mg(TlS3)2

Alexandria ALEX

Alex-ID: agm034280508 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Mg(TlS3)2
Alex-ID
agm034280508
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.55
ų
Cell a
6.4597
Å
Cell b
6.4597
Å
Cell c
7.9186
Å
α angle
82.43
°
β angle
97.57
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Mg(TlS3)2
Hf
2.00 · 18.2%
Mg
1.00 · 9.1%
Tl
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6172
eV/atom
Corrected total energy
-68.7875
eV
Raw total energy
-64.8068
eV

Electronic Structure

Indirect band gap
1.3843
eV
Direct band gap
1.8837
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Hf2Mg(TlS3)2

Computed at

2025-03-01 07:59:00

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: agm034280508).

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 agm034280508
data_agm034280508
_cell_length_a     6.45972
_cell_length_b     6.45972
_cell_length_c     7.91856
_cell_angle_alpha  82.43321
_cell_angle_beta   97.56679
_cell_angle_gamma  59.83875
_cell_volume       275.55433
_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 0.33324 0.33324 0.50000 1.00000
  Hf2 Hf 0.66676 0.66676 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.83604 0.83604 0.00000 1.00000
  Tl2 Tl 0.16396 0.16396 0.00000 1.00000
  S1 S 0.28093 0.71907 0.31411 1.00000
  S2 S 0.59558 0.06069 0.31190 1.00000
  S3 S 0.71907 0.28093 0.68589 1.00000
  S4 S 0.93931 0.40442 0.31190 1.00000
  S5 S 0.40442 0.93931 0.68810 1.00000
  S6 S 0.06069 0.59558 0.68810 1.00000
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