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Tl3(SbH2)2

Alexandria ALEX

Alex-ID: agm005671377 · Space group: C2/c (#15)

Basic Information

Formula
Tl3(SbH2)2
Alex-ID
agm005671377
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
439.17
ų
Cell a
21.7246
Å
Cell b
8.1210
Å
Cell c
8.1210
Å
α angle
49.39
°
β angle
33.78
°
γ angle
33.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(SbH2)2
Tl
6.00 · 33.3%
Sb
4.00 · 22.2%
H
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
0.0601
eV/atom
Corrected total energy
-55.5231
eV
Raw total energy
-55.5231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1014_spg15

Decomposition

Tl5Sb SbH3 Tl2Sb

Computed at

2023-06-27 05:21:40.539573

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: agm005671377).

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 agm005671377
data_agm005671377
_cell_length_a     21.72455
_cell_length_b     8.12105
_cell_length_c     8.12105
_cell_angle_alpha  49.39495
_cell_angle_beta   33.77877
_cell_angle_gamma  33.77875
_cell_volume       439.16875
_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 0.71489 0.19879 0.16058 1.00000
  Tl2 Tl 0.78511 0.83942 0.80121 1.00000
  Tl3 Tl 0.28511 0.80121 0.83942 1.00000
  Tl4 Tl 0.21489 0.16058 0.19879 1.00000
  Tl5 Tl 0.25000 0.50268 0.49732 1.00000
  Tl6 Tl 0.75000 0.49732 0.50268 1.00000
  Sb1 Sb 0.45911 0.19674 0.59364 1.00000
  Sb2 Sb 0.04089 0.40636 0.80326 1.00000
  Sb3 Sb 0.54089 0.80326 0.40636 1.00000
  Sb4 Sb 0.95911 0.59364 0.19674 1.00000
  H1 H 0.50265 0.98390 0.05078 1.00000
  H2 H 0.99735 0.94922 0.01610 1.00000
  H3 H 0.49735 0.01610 0.94922 1.00000
  H4 H 0.00265 0.05078 0.98390 1.00000
  H5 H 0.99193 0.07099 0.48044 1.00000
  H6 H 0.50807 0.51956 0.92901 1.00000
  H7 H 0.00807 0.92901 0.51956 1.00000
  H8 H 0.49193 0.48044 0.07099 1.00000
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