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Tl4H3I4

Alexandria ALEX

Alex-ID: agm005706148 · Space group: Amm2 (#38)

Basic Information

Formula
Tl4H3I4
Alex-ID
agm005706148
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
366.83
ų
Cell a
7.0164
Å
Cell b
5.1042
Å
Cell c
14.1112
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4H3I4
Tl
4.00 · 36.4%
H
3.00 · 27.3%
I
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4282
eV/atom
Formation energy
-0.0835
eV/atom
Corrected total energy
-26.3032
eV
Raw total energy
-26.3032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_160_spg38

Decomposition

TlH2I TlI

Computed at

2023-06-29 20:23:36.738482

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: agm005706148).

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 agm005706148
data_agm005706148
_cell_length_a     7.01642
_cell_length_b     5.10422
_cell_length_c     14.11118
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00002
_cell_angle_gamma  133.45913
_cell_volume       366.82887
_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 0.63424 0.26936 0.74758 1.00000
  Tl2 Tl 0.63424 0.26936 0.25242 1.00000
  Tl3 Tl 0.10396 0.20685 0.50000 1.00000
  Tl4 Tl 0.03533 0.06992 0.00000 1.00000
  H1 H 0.36442 0.72940 0.25018 1.00000
  H2 H 0.36442 0.72940 0.74982 1.00000
  H3 H 0.30715 0.61369 0.00000 1.00000
  I1 I 0.61030 0.21931 0.50000 1.00000
  I2 I 0.59181 0.18279 0.00000 1.00000
  I3 I 0.07632 0.15345 0.75042 1.00000
  I4 I 0.07632 0.15345 0.24958 1.00000
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