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HfTl2(Te2Au)2

Alexandria ALEX

Alex-ID: agm004564166 · Space group: C2/m (#12)

Basic Information

Formula
HfTl2(Te2Au)2
Alex-ID
agm004564166
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.53
ų
Cell a
4.2516
Å
Cell b
8.4936
Å
Cell c
8.2590
Å
α angle
110.00
°
β angle
104.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTl2(Te2Au)2
Hf
1.00 · 11.1%
Tl
2.00 · 22.2%
Te
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.3649
eV/atom
Corrected total energy
-37.0919
eV
Raw total energy
-37.0919
eV

Electronic Structure

Indirect band gap
0.0338
eV
Direct band gap
0.0738
eV
DOS at Fermi level
1.0348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

TlTeAu HfTe2

Computed at

2022-06-19 21:57:22.980319

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: agm004564166).

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 agm004564166
data_agm004564166
_cell_length_a     4.25160
_cell_length_b     8.49356
_cell_length_c     8.25898
_cell_angle_alpha  110.00443
_cell_angle_beta   104.91539
_cell_angle_gamma  90.00000
_cell_volume       269.52908
_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
  Tl1 Tl 0.13818 0.60846 0.27635 1.00000
  Tl2 Tl 0.86182 0.39154 0.72365 1.00000
  Te1 Te 0.19106 0.20916 0.38212 1.00000
  Te2 Te 0.80894 0.79084 0.61788 1.00000
  Te3 Te 0.50581 0.76348 0.01161 1.00000
  Te4 Te 0.49419 0.23652 0.98839 1.00000
  Au1 Au 0.68230 0.97622 0.36460 1.00000
  Au2 Au 0.31770 0.02378 0.63540 1.00000
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