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Tl2H3I4

Alexandria ALEX

Alex-ID: agm005664561 · Space group: P-1 (#2)

Basic Information

Formula
Tl2H3I4
Alex-ID
agm005664561
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
673.85
ų
Cell a
12.0916
Å
Cell b
25.3746
Å
Cell c
25.4281
Å
α angle
11.05
°
β angle
27.30
°
γ angle
27.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2H3I4
Tl
4.00 · 22.2%
H
6.00 · 33.3%
I
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2554
eV/atom
Formation energy
-0.0796
eV/atom
Corrected total energy
-42.7380
eV
Raw total energy
-42.7380
eV

Electronic Structure

Indirect band gap
0.5452
eV
Direct band gap
0.6936
eV
DOS at Fermi level
-0.4281
Total magnetisation
2.0011
μB

Additional Information

Prototype ID

A2B3C4_1032_spg2

Decomposition

H6I I TlI

Computed at

2023-07-01 08:25:26.544875

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: agm005664561).

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 agm005664561
data_agm005664561
_cell_length_a     12.09165
_cell_length_b     25.37464
_cell_length_c     25.42806
_cell_angle_alpha  11.05328
_cell_angle_beta   27.30455
_cell_angle_gamma  27.29297
_cell_volume       673.84959
_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 0.65115 0.83492 0.50281 1.00000
  Tl2 Tl 0.83630 0.53449 0.14048 1.00000
  Tl3 Tl 0.34885 0.16508 0.49719 1.00000
  Tl4 Tl 0.16370 0.46551 0.85952 1.00000
  H1 H 0.91865 0.84988 0.93988 1.00000
  H2 H 0.54565 0.07460 0.16491 1.00000
  H3 H 0.08135 0.15012 0.06012 1.00000
  H4 H 0.45435 0.92540 0.83509 1.00000
  H5 H 0.26148 0.33121 0.64693 1.00000
  H6 H 0.73852 0.66879 0.35307 1.00000
  I1 I 0.34054 0.14861 0.72965 1.00000
  I2 I 0.15869 0.23339 0.88385 1.00000
  I3 I 0.65946 0.85139 0.27035 1.00000
  I4 I 0.84131 0.76661 0.11615 1.00000
  I5 I 0.89692 0.97900 0.38250 1.00000
  I6 I 0.61702 0.65613 0.97472 1.00000
  I7 I 0.10308 0.02100 0.61750 1.00000
  I8 I 0.38298 0.34387 0.02528 1.00000
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