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ThTlH3

Alexandria ALEX

Alex-ID: agm098301835 · Space group: P2_1/m (#11)

Basic Information

Formula
ThTlH3
Alex-ID
agm098301835
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
151.21
ų
Cell a
6.2192
Å
Cell b
3.7322
Å
Cell c
6.6266
Å
α angle
90.00
°
β angle
100.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTlH3
Th
2.00 · 20.0%
Tl
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
-0.3233
eV/atom
Corrected total energy
-42.2489
eV
Raw total energy
-42.2489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2007
eV
DOS at Fermi level
2.8815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_233_spg2

Decomposition

ThH3 Tl

Computed at

2025-04-29 16:41:00

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: agm098301835).

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 agm098301835
data_agm098301835
_cell_length_a     6.21916
_cell_length_b     3.73220
_cell_length_c     6.62665
_cell_angle_alpha  90.00013
_cell_angle_beta   100.55013
_cell_angle_gamma  90.00012
_cell_volume       151.21203
_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
  Th1 Th 0.52512 0.25001 0.23901 1.00000
  Th2 Th 0.47488 0.74999 0.76099 1.00000
  Tl1 Tl 0.04919 0.75012 0.30946 1.00000
  Tl2 Tl 0.95081 0.24988 0.69054 1.00000
  H1 H 0.67844 0.75001 0.10532 1.00000
  H2 H 0.32156 0.24999 0.89468 1.00000
  H3 H 0.34588 0.75001 0.07397 1.00000
  H4 H 0.65412 0.24999 0.92603 1.00000
  H5 H 0.42984 0.25001 0.55825 1.00000
  H6 H 0.57016 0.74999 0.44175 1.00000
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