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Sr2TlH5Rh

Alexandria ALEX

Alex-ID: agm005146665 · Space group: P4/mbm (#127)

Basic Information

Formula
Sr2TlH5Rh
Alex-ID
agm005146665
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
271.69
ų
Cell a
5.0030
Å
Cell b
7.3692
Å
Cell c
7.3692
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TlH5Rh
Sr
4.00 · 22.2%
Tl
2.00 · 11.1%
H
10.00 · 55.6%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1763
eV/atom
Formation energy
-0.4153
eV/atom
Corrected total energy
-66.0654
eV
Raw total energy
-66.0654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

SrTl2 Sr2H6Rh SrTl5 Sr4(H4Rh)3

Computed at

2023-01-07 21:13:19.751247

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: agm005146665).

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 agm005146665
data_agm005146665
_cell_length_a     5.00297
_cell_length_b     7.36920
_cell_length_c     7.36920
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.68708
_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 0.50000 0.68723 0.18723 1.00000
  Sr2 Sr 0.50000 0.18723 0.31277 1.00000
  Sr3 Sr 0.50000 0.81277 0.68723 1.00000
  Sr4 Sr 0.50000 0.31277 0.81277 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.00000 1.00000
  H3 H 0.24711 0.11001 0.61001 1.00000
  H4 H 0.24711 0.88999 0.38999 1.00000
  H5 H 0.24711 0.38999 0.11001 1.00000
  H6 H 0.24711 0.61001 0.88999 1.00000
  H7 H 0.75289 0.11001 0.61001 1.00000
  H8 H 0.75289 0.61001 0.88999 1.00000
  H9 H 0.75289 0.88999 0.38999 1.00000
  H10 H 0.75289 0.38999 0.11001 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
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