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Th2Tl

Alexandria ALEX

Alex-ID: agm005290537 · Space group: I4/mcm (#140)

Basic Information

Formula
Th2Tl
Alex-ID
agm005290537
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
187.28
ų
Cell a
6.3133
Å
Cell b
6.3133
Å
Cell c
6.3133
Å
α angle
103.85
°
β angle
103.85
°
γ angle
121.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Tl
Th
4.00 · 66.7%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.0697
eV/atom
Corrected total energy
-34.8405
eV
Raw total energy
-34.8405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

ThTl Th

Computed at

2023-04-20 22:15:41.461169

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: agm005290537).

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 agm005290537
data_agm005290537
_cell_length_a     6.31330
_cell_length_b     6.31330
_cell_length_c     6.31330
_cell_angle_alpha  103.84548
_cell_angle_beta   103.84548
_cell_angle_gamma  121.42564
_cell_volume       187.27788
_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 0.84881 0.34881 0.19762 1.00000
  Th2 Th 0.15119 0.65119 0.80238 1.00000
  Th3 Th 0.65119 0.84881 0.50000 1.00000
  Th4 Th 0.34881 0.15119 0.50000 1.00000
  Tl1 Tl 0.75000 0.75000 0.00000 1.00000
  Tl2 Tl 0.25000 0.25000 0.00000 1.00000
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