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Hf2Tl3CuSe6

Alexandria ALEX

Alex-ID: agm004635551 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Tl3CuSe6
Alex-ID
agm004635551
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.60
ų
Cell a
6.7884
Å
Cell b
6.7884
Å
Cell c
8.1196
Å
α angle
97.82
°
β angle
97.82
°
γ angle
120.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Tl3CuSe6
Hf
2.00 · 16.7%
Tl
3.00 · 25.0%
Cu
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.7826
eV/atom
Corrected total energy
-61.5001
eV
Raw total energy
-61.5001
eV

Electronic Structure

Indirect band gap
0.5607
eV
Direct band gap
0.8436
eV
DOS at Fermi level
-0.1411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

Hf(TlSe)4 Hf3Tl2(CuSe4)2

Computed at

2022-06-27 04:12:33.118011

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: agm004635551).

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 agm004635551
data_agm004635551
_cell_length_a     6.78844
_cell_length_b     6.78844
_cell_length_c     8.11964
_cell_angle_alpha  97.82350
_cell_angle_beta   97.82350
_cell_angle_gamma  120.34024
_cell_volume       310.60347
_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 0.33357 0.66643 0.00000 1.00000
  Hf2 Hf 0.66643 0.33357 0.00000 1.00000
  Tl1 Tl 0.16485 0.83515 0.50000 1.00000
  Tl2 Tl 0.83515 0.16485 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93639 0.59637 0.80601 1.00000
  Se2 Se 0.73003 0.73003 0.18643 1.00000
  Se3 Se 0.06361 0.40363 0.19399 1.00000
  Se4 Se 0.59637 0.93639 0.80601 1.00000
  Se5 Se 0.26997 0.26997 0.81357 1.00000
  Se6 Se 0.40363 0.06361 0.19399 1.00000
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