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Th8Tl2Tc3

Alexandria ALEX

Alex-ID: agm005643542 · Space group: P2/m (#10)

Basic Information

Formula
Th8Tl2Tc3
Alex-ID
agm005643542
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
371.96
ų
Cell a
3.9788
Å
Cell b
10.6837
Å
Cell c
8.8743
Å
α angle
99.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8Tl2Tc3
Th
8.00 · 61.5%
Tl
2.00 · 15.4%
Tc
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-0.0976
eV/atom
Corrected total energy
-96.4778
eV
Raw total energy
-96.4778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_627_spg10

Decomposition

Th5TlTc2 ThTl

Computed at

2023-06-16 16:08:07.111930

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: agm005643542).

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 agm005643542
data_agm005643542
_cell_length_a     3.97885
_cell_length_b     10.68372
_cell_length_c     8.87435
_cell_angle_alpha  99.59303
_cell_angle_beta   89.99937
_cell_angle_gamma  89.99968
_cell_volume       371.96348
_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 0.00000 0.56431 0.27526 1.00000
  Th2 Th 1.00000 0.43569 0.72474 1.00000
  Th3 Th 0.00000 0.11138 0.20132 1.00000
  Th4 Th 1.00000 0.88862 0.79868 1.00000
  Th5 Th 0.50000 0.66702 0.98164 1.00000
  Th6 Th 0.50000 0.13077 0.64500 1.00000
  Th7 Th 0.50000 0.86923 0.35500 1.00000
  Th8 Th 0.50000 0.33298 0.01836 1.00000
  Tl1 Tl 0.50000 0.34805 0.41170 1.00000
  Tl2 Tl 0.50000 0.65195 0.58830 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.18198 0.86392 1.00000
  Tc3 Tc 1.00000 0.81802 0.13608 1.00000
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