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Tl(HO)3

Alexandria ALEX

Alex-ID: agm070989059 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Tl(HO)3
Alex-ID
agm070989059
Elements
3
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
380.80
ų
Cell a
7.2482
Å
Cell b
7.2482
Å
Cell c
7.2482
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(HO)3
Tl
4.00 · 14.3%
H
12.00 · 42.9%
O
12.00 · 42.9%

Energy & Stability

Energy above hull
0.1305
eV/atom
Formation energy
-1.1527
eV/atom
Corrected total energy
-140.1169
eV
Raw total energy
-131.6894
eV

Electronic Structure

Indirect band gap
0.2095
eV
Direct band gap
0.6452
eV
DOS at Fermi level
4.3692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_2854_spg212

Decomposition

Tl2O3 H2O

Computed at

2024-08-06 20:54:23.385235

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: agm070989059).

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 agm070989059
data_agm070989059
_cell_length_a     7.24821
_cell_length_b     7.24821
_cell_length_c     7.24821
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.79614
_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 0.62500 0.62500 0.62500 1.00000
  Tl2 Tl 0.87500 0.37500 0.12500 1.00000
  Tl3 Tl 0.37500 0.12500 0.87500 1.00000
  Tl4 Tl 0.12500 0.87500 0.37500 1.00000
  H1 H 0.12500 0.39788 0.85212 1.00000
  H2 H 0.37500 0.60212 0.35212 1.00000
  H3 H 0.87500 0.89788 0.64788 1.00000
  H4 H 0.62500 0.10212 0.14788 1.00000
  H5 H 0.85212 0.12500 0.39788 1.00000
  H6 H 0.35212 0.37500 0.60212 1.00000
  H7 H 0.64788 0.87500 0.89788 1.00000
  H8 H 0.14788 0.62500 0.10212 1.00000
  H9 H 0.39788 0.85212 0.12500 1.00000
  H10 H 0.60212 0.35212 0.37500 1.00000
  H11 H 0.89788 0.64788 0.87500 1.00000
  H12 H 0.10212 0.14788 0.62500 1.00000
  O1 O 0.12500 0.30260 0.94740 1.00000
  O2 O 0.37500 0.69740 0.44740 1.00000
  O3 O 0.87500 0.80260 0.55260 1.00000
  O4 O 0.62500 0.19740 0.05260 1.00000
  O5 O 0.94740 0.12500 0.30260 1.00000
  O6 O 0.44740 0.37500 0.69740 1.00000
  O7 O 0.55260 0.87500 0.80260 1.00000
  O8 O 0.05260 0.62500 0.19740 1.00000
  O9 O 0.30260 0.94740 0.12500 1.00000
  O10 O 0.69740 0.44740 0.37500 1.00000
  O11 O 0.80260 0.55260 0.87500 1.00000
  O12 O 0.19740 0.05260 0.62500 1.00000
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