Navigation

HEAS Data Platform · Materials Science Database

TlAsH2O5

Alexandria ALEX

Alex-ID: agm007143065 · Space group: P-1 (#2)

Basic Information

Formula
TlAsH2O5
Alex-ID
agm007143065
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
220.24
ų
Cell a
5.7402
Å
Cell b
5.8574
Å
Cell c
6.9547
Å
α angle
98.01
°
β angle
94.63
°
γ angle
106.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAsH2O5
Tl
2.00 · 11.1%
As
2.00 · 11.1%
H
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.4170
eV/atom
Corrected total energy
-102.0792
eV
Raw total energy
-95.0563
eV

Electronic Structure

Indirect band gap
1.1758
eV
Direct band gap
1.2501
eV
DOS at Fermi level
-0.0033
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D5_84_spg2

Decomposition

TlAsO4 H2O

Computed at

2024-04-07 04:28:15

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: agm007143065).

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 agm007143065
data_agm007143065
_cell_length_a     5.74024
_cell_length_b     5.85743
_cell_length_c     6.95470
_cell_angle_alpha  98.01146
_cell_angle_beta   94.62626
_cell_angle_gamma  106.49441
_cell_volume       220.24012
_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 0.13703 0.73407 0.22503 1.00000
  Tl2 Tl 0.86297 0.26593 0.77497 1.00000
  As1 As 0.76120 0.12158 0.25610 1.00000
  As2 As 0.23880 0.87842 0.74390 1.00000
  H1 H 0.57497 0.62795 0.21732 1.00000
  H2 H 0.42503 0.37205 0.78268 1.00000
  H3 H 0.40693 0.37068 0.26418 1.00000
  H4 H 0.59307 0.62932 0.73582 1.00000
  O1 O 0.14487 0.65757 0.89117 1.00000
  O2 O 0.85513 0.34243 0.10883 1.00000
  O3 O 0.80041 0.85251 0.14837 1.00000
  O4 O 0.19959 0.14749 0.85163 1.00000
  O5 O 0.45401 0.08500 0.26765 1.00000
  O6 O 0.54599 0.91500 0.73235 1.00000
  O7 O 0.04940 0.76324 0.52853 1.00000
  O8 O 0.95060 0.23676 0.47147 1.00000
  O9 O 0.43139 0.54844 0.28225 1.00000
  O10 O 0.56861 0.45156 0.71775 1.00000
Get direct link