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Th5Tl2

Alexandria ALEX

Alex-ID: agm009754255 · Space group: P-1 (#2)

Basic Information

Formula
Th5Tl2
Alex-ID
agm009754255
Elements
2
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
214.93
ų
Cell a
6.0420
Å
Cell b
5.9564
Å
Cell c
6.3330
Å
α angle
103.88
°
β angle
98.84
°
γ angle
97.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5Tl2
Th
5.00 · 71.4%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.0038
eV/atom
Corrected total energy
-41.8713
eV
Raw total energy
-41.8713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0438
eV
DOS at Fermi level
9.2589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_254_spg12

Decomposition

ThTl Th

Computed at

2024-04-06 15:04:59

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: agm009754255).

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 agm009754255
data_agm009754255
_cell_length_a     6.04201
_cell_length_b     5.95637
_cell_length_c     6.33305
_cell_angle_alpha  103.88207
_cell_angle_beta   98.84155
_cell_angle_gamma  97.97788
_cell_volume       214.93267
_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 0.15446 0.28159 0.07219 1.00000
  Th2 Th 0.84554 0.71841 0.92781 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Th4 Th 0.70474 0.40321 0.34918 1.00000
  Th5 Th 0.29526 0.59679 0.65082 1.00000
  Tl1 Tl 0.42208 0.84199 0.21823 1.00000
  Tl2 Tl 0.57792 0.15801 0.78177 1.00000
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