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Th4Tl5Tc2

Alexandria ALEX

Alex-ID: agm005682647 · Space group: P2/m (#10)

Basic Information

Formula
Th4Tl5Tc2
Alex-ID
agm005682647
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
303.73
ų
Cell a
3.8130
Å
Cell b
8.1851
Å
Cell c
9.7520
Å
α angle
93.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Tl5Tc2
Th
4.00 · 36.4%
Tl
5.00 · 45.5%
Tc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.1464
eV/atom
Corrected total energy
-63.8633
eV
Raw total energy
-63.8633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_108_spg10

Decomposition

Th5TlTc2 ThTl3 ThTc2

Computed at

2023-06-22 16:23:05.598372

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: agm005682647).

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 agm005682647
data_agm005682647
_cell_length_a     3.81299
_cell_length_b     8.18506
_cell_length_c     9.75205
_cell_angle_alpha  93.68950
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.72620
_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 0.50000 0.20280 0.43535 1.00000
  Th2 Th 0.50000 0.80990 0.16324 1.00000
  Th3 Th 0.50000 0.79720 0.56465 1.00000
  Th4 Th 0.50000 0.19010 0.83676 1.00000
  Tl1 Tl 0.00000 0.46401 0.66267 1.00000
  Tl2 Tl 0.00000 0.84920 0.86388 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.00000 0.15080 0.13612 1.00000
  Tl5 Tl 0.00000 0.53599 0.33733 1.00000
  Tc1 Tc 0.00000 0.90755 0.36047 1.00000
  Tc2 Tc 0.00000 0.09245 0.63953 1.00000
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