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Th6TlTc2

Alexandria ALEX

Alex-ID: agm005704770 · Space group: Immm (#71)

Basic Information

Formula
Th6TlTc2
Alex-ID
agm005704770
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
508.42
ų
Cell a
8.7489
Å
Cell b
8.7489
Å
Cell c
8.7489
Å
α angle
101.73
°
β angle
112.47
°
γ angle
114.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6TlTc2
Th
12.00 · 66.7%
Tl
2.00 · 11.1%
Tc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-0.1027
eV/atom
Corrected total energy
-137.1130
eV
Raw total energy
-137.1130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
22.7568
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Th6Tl2Tc ThTl Th7Tc3

Computed at

2023-07-09 19:13:56.232652

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: agm005704770).

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 agm005704770
data_agm005704770
_cell_length_a     8.74894
_cell_length_b     8.74894
_cell_length_c     8.74894
_cell_angle_alpha  101.73460
_cell_angle_beta   112.47094
_cell_angle_gamma  114.48196
_cell_volume       508.42131
_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 0.51924 0.70340 0.81584 1.00000
  Th2 Th 0.48076 0.29660 0.18416 1.00000
  Th3 Th 0.11243 0.29660 0.81584 1.00000
  Th4 Th 0.88757 0.70340 0.18416 1.00000
  Th5 Th 0.79475 0.76130 0.55605 1.00000
  Th6 Th 0.20525 0.23870 0.44395 1.00000
  Th7 Th 0.20525 0.76130 0.96656 1.00000
  Th8 Th 0.79475 0.23870 0.03344 1.00000
  Th9 Th 0.69283 0.36089 0.66805 1.00000
  Th10 Th 0.30717 0.63911 0.33195 1.00000
  Th11 Th 0.30717 0.97522 0.66805 1.00000
  Th12 Th 0.69283 0.02478 0.33195 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.36400 0.86400 1.00000
  Tc2 Tc 0.50000 0.63600 0.13600 1.00000
  Tc3 Tc 0.66754 0.00000 0.66754 1.00000
  Tc4 Tc 0.33246 1.00000 0.33246 1.00000
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