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Sr(TlH3)2

Alexandria ALEX

Alex-ID: agm098210652 · Space group: P1 (#1)

Basic Information

Formula
Sr(TlH3)2
Alex-ID
agm098210652
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
157.29
ų
Cell a
4.5835
Å
Cell b
5.0690
Å
Cell c
7.3748
Å
α angle
107.83
°
β angle
105.04
°
γ angle
82.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(TlH3)2
Sr
1.00 · 11.1%
Tl
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3168
eV/atom
Formation energy
0.0723
eV/atom
Corrected total energy
-25.2094
eV
Raw total energy
-25.2094
eV

Electronic Structure

Indirect band gap
1.8471
eV
Direct band gap
2.3583
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_470_spg148

Decomposition

TlH3 Tl SrH2

Computed at

2025-04-29 18:05:23

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: agm098210652).

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 agm098210652
data_agm098210652
_cell_length_a     4.58348
_cell_length_b     5.06895
_cell_length_c     7.37484
_cell_angle_alpha  107.82690
_cell_angle_beta   105.04495
_cell_angle_gamma  82.57125
_cell_volume       157.29332
_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
  Sr1 Sr 0.45593 0.37865 0.25363 1.00000
  Tl1 Tl 0.32932 0.74872 0.90399 1.00000
  Tl2 Tl 0.02308 0.96244 0.46085 1.00000
  H1 H 0.45238 0.39944 0.89757 1.00000
  H2 H 0.42931 0.76959 0.53584 1.00000
  H3 H 0.94352 0.53825 0.29298 1.00000
  H4 H 0.98630 0.83555 0.75247 1.00000
  H5 H 0.25844 0.87478 0.17503 1.00000
  H6 H 0.62173 0.99258 0.97766 1.00000
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