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TlAuI5

Alexandria ALEX

Alex-ID: agm005755879 · Space group: C2/c (#15)

Basic Information

Formula
TlAuI5
Alex-ID
agm005755879
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
635.00
ų
Cell a
7.6954
Å
Cell b
8.2417
Å
Cell c
13.2261
Å
α angle
59.09
°
β angle
73.09
°
γ angle
62.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAuI5
Tl
2.00 · 14.3%
Au
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.1586
eV/atom
Corrected total energy
-29.0095
eV
Raw total energy
-29.0095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
6.0624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1043_spg15

Decomposition

TlAuI3 I

Computed at

2023-07-14 06:19:55.964038

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: agm005755879).

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 agm005755879
data_agm005755879
_cell_length_a     7.69543
_cell_length_b     8.24166
_cell_length_c     13.22605
_cell_angle_alpha  59.08887
_cell_angle_beta   73.08701
_cell_angle_gamma  62.16925
_cell_volume       635.00188
_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 0.39599 0.25000 0.25000 1.00000
  Tl2 Tl 0.60401 0.75000 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  I1 I 0.94343 0.63382 0.12319 1.00000
  I2 I 0.69626 0.71745 0.46651 1.00000
  I3 I 0.79956 0.13382 0.62319 1.00000
  I4 I 0.83985 0.25000 0.25000 1.00000
  I5 I 0.38023 0.78255 0.03349 1.00000
  I6 I 0.61977 0.21745 0.96651 1.00000
  I7 I 0.16015 0.75000 0.75000 1.00000
  I8 I 0.20044 0.86618 0.37681 1.00000
  I9 I 0.30374 0.28255 0.53349 1.00000
  I10 I 0.05657 0.36618 0.87681 1.00000
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