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Th6TlRe2

Alexandria ALEX

Alex-ID: agm005704564 · Space group: Immm (#71)

Basic Information

Formula
Th6TlRe2
Alex-ID
agm005704564
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
513.97
ų
Cell a
8.7896
Å
Cell b
8.7896
Å
Cell c
8.7896
Å
α angle
100.82
°
β angle
113.52
°
γ angle
114.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6TlRe2
Th
12.00 · 66.7%
Tl
2.00 · 11.1%
Re
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.0271
eV/atom
Corrected total energy
-144.0804
eV
Raw total energy
-144.0804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
22.1834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Th5TlRe2 Th

Computed at

2023-07-09 09:00:10.784595

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: agm005704564).

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 agm005704564
data_agm005704564
_cell_length_a     8.78960
_cell_length_b     8.78960
_cell_length_c     8.78960
_cell_angle_alpha  100.82286
_cell_angle_beta   113.51678
_cell_angle_gamma  114.40659
_cell_volume       513.96552
_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 0.51955 0.70338 0.81617 1.00000
  Th2 Th 0.48045 0.29662 0.18383 1.00000
  Th3 Th 0.11279 0.29662 0.81617 1.00000
  Th4 Th 0.88721 0.70338 0.18383 1.00000
  Th5 Th 0.79345 0.76019 0.55365 1.00000
  Th6 Th 0.20655 0.23981 0.44635 1.00000
  Th7 Th 0.20655 0.76019 0.96674 1.00000
  Th8 Th 0.79345 0.23981 0.03326 1.00000
  Th9 Th 0.69214 0.35735 0.66521 1.00000
  Th10 Th 0.30786 0.64265 0.33479 1.00000
  Th11 Th 0.30786 0.97307 0.66521 1.00000
  Th12 Th 0.69214 0.02693 0.33479 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.36517 0.86517 1.00000
  Re2 Re 0.50000 0.63483 0.13483 1.00000
  Re3 Re 0.66779 1.00000 0.66779 1.00000
  Re4 Re 0.33221 0.00000 0.33221 1.00000
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