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Tl2HAuSe2

Alexandria ALEX

Alex-ID: agm004750652 · Space group: Ibam (#72)

Basic Information

Formula
Tl2HAuSe2
Alex-ID
agm004750652
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
275.95
ų
Cell a
5.6177
Å
Cell b
6.2237
Å
Cell c
8.9368
Å
α angle
110.38
°
β angle
108.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2HAuSe2
Tl
4.00 · 33.3%
H
2.00 · 16.7%
Au
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3452
eV/atom
Formation energy
0.0905
eV/atom
Corrected total energy
-35.3754
eV
Raw total energy
-35.3754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
4.1739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_33_spg72

Decomposition

TlHSe TlAuSe

Computed at

2022-07-11 22:44:11.570938

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: agm004750652).

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 agm004750652
data_agm004750652
_cell_length_a     5.61773
_cell_length_b     6.22375
_cell_length_c     8.93683
_cell_angle_alpha  110.37775
_cell_angle_beta   108.31869
_cell_angle_gamma  90.00000
_cell_volume       275.95208
_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
  Tl1 Tl 0.67298 0.89107 0.34595 1.00000
  Tl2 Tl 0.17298 0.45488 0.34595 1.00000
  Tl3 Tl 0.82702 0.54512 0.65405 1.00000
  Tl4 Tl 0.32702 0.10893 0.65405 1.00000
  H1 H 0.25000 0.00000 0.00000 1.00000
  H2 H 0.75000 0.00000 0.00000 1.00000
  Au1 Au 0.75000 0.50000 0.00000 1.00000
  Au2 Au 0.25000 0.50000 0.00000 1.00000
  Se1 Se 0.41532 0.72999 0.83065 1.00000
  Se2 Se 0.58468 0.27001 0.16935 1.00000
  Se3 Se 0.08468 0.89934 0.16935 1.00000
  Se4 Se 0.91532 0.10066 0.83065 1.00000
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