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TlHO

Alexandria ALEX

Alex-ID: agm075047469 · Space group: P-1 (#2)

Basic Information

Formula
TlHO
Alex-ID
agm075047469
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
331.86
ų
Cell a
3.7871
Å
Cell b
9.0880
Å
Cell c
10.8482
Å
α angle
70.60
°
β angle
73.74
°
γ angle
74.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHO
Tl
6.00 · 33.3%
H
6.00 · 33.3%
O
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-1.1016
eV/atom
Corrected total energy
-83.2138
eV
Raw total energy
-79.0001
eV

Electronic Structure

Indirect band gap
1.7468
eV
Direct band gap
1.9042
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_15495_spg2

Decomposition

TlHO

Computed at

2025-03-30 14:50:11

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: agm075047469).

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 agm075047469
data_agm075047469
_cell_length_a     3.78710
_cell_length_b     9.08800
_cell_length_c     10.84819
_cell_angle_alpha  70.60475
_cell_angle_beta   73.73991
_cell_angle_gamma  74.57407
_cell_volume       331.86027
_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 0.35158 0.53379 0.67057 1.00000
  Tl2 Tl 0.89269 0.87692 0.38780 1.00000
  Tl3 Tl 0.60649 0.72851 0.90204 1.00000
  Tl4 Tl 0.64842 0.46621 0.32943 1.00000
  Tl5 Tl 0.10731 0.12308 0.61220 1.00000
  Tl6 Tl 0.39351 0.27149 0.09796 1.00000
  H1 H 0.57041 0.92434 0.16565 1.00000
  H2 H 0.92246 0.92727 0.96748 1.00000
  H3 H 0.94468 0.28262 0.81472 1.00000
  H4 H 0.42959 0.07566 0.83435 1.00000
  H5 H 0.07754 0.07273 0.03252 1.00000
  H6 H 0.05532 0.71738 0.18528 1.00000
  O1 O 0.93130 0.34769 0.72117 1.00000
  O2 O 0.45131 0.98968 0.22857 1.00000
  O3 O 0.94580 0.81700 0.02316 1.00000
  O4 O 0.06870 0.65231 0.27883 1.00000
  O5 O 0.54869 0.01032 0.77143 1.00000
  O6 O 0.05420 0.18300 0.97684 1.00000
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