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Sr8TlH6

Alexandria ALEX

Alex-ID: agm071982933 · Space group: R-3 (#148)

Basic Information

Formula
Sr8TlH6
Alex-ID
agm071982933
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
408.29
ų
Cell a
7.4512
Å
Cell b
7.4512
Å
Cell c
7.4512
Å
α angle
95.18
°
β angle
95.18
°
γ angle
95.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8TlH6
Sr
8.00 · 53.3%
Tl
1.00 · 6.7%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
-0.3327
eV/atom
Corrected total energy
-40.3112
eV
Raw total energy
-40.3112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.0643
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB6C8_104_spg148

Decomposition

Sr8Tl3 Sr SrH2

Computed at

2024-10-06 09:39:41.768929

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: agm071982933).

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 agm071982933
data_agm071982933
_cell_length_a     7.45116
_cell_length_b     7.45116
_cell_length_c     7.45116
_cell_angle_alpha  95.18131
_cell_angle_beta   95.18131
_cell_angle_gamma  95.18131
_cell_volume       408.28591
_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 0.29951 0.29951 0.29951 1.00000
  Sr2 Sr 0.70049 0.70049 0.70049 1.00000
  Sr3 Sr 0.11075 0.39878 0.75960 1.00000
  Sr4 Sr 0.75960 0.11075 0.39878 1.00000
  Sr5 Sr 0.39878 0.75960 0.11075 1.00000
  Sr6 Sr 0.88925 0.60122 0.24040 1.00000
  Sr7 Sr 0.24040 0.88925 0.60122 1.00000
  Sr8 Sr 0.60122 0.24040 0.88925 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  H1 H 0.62252 0.35250 0.23044 1.00000
  H2 H 0.23044 0.62252 0.35250 1.00000
  H3 H 0.35250 0.23044 0.62252 1.00000
  H4 H 0.37748 0.64750 0.76956 1.00000
  H5 H 0.76956 0.37748 0.64750 1.00000
  H6 H 0.64750 0.76956 0.37748 1.00000
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