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Th6Tc2Te3Se

Alexandria ALEX

Alex-ID: agm045201481 · Space group: C2/m (#12)

Basic Information

Formula
Th6Tc2Te3Se
Alex-ID
agm045201481
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.23
ų
Cell a
7.3635
Å
Cell b
7.3635
Å
Cell c
7.9954
Å
α angle
81.26
°
β angle
81.26
°
γ angle
119.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Tc2Te3Se
Th
6.00 · 50.0%
Tc
2.00 · 16.7%
Te
3.00 · 25.0%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9058
eV/atom
Corrected total energy
-89.0512
eV
Raw total energy
-89.0512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
5.8878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Th6Tc2Te3Se

Computed at

2024-11-08 23:42:22.673685

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: agm045201481).

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 agm045201481
data_agm045201481
_cell_length_a     7.36348
_cell_length_b     7.36348
_cell_length_c     7.99537
_cell_angle_alpha  81.25717
_cell_angle_beta   81.25717
_cell_angle_gamma  119.86482
_cell_volume       358.22729
_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 0.57339 0.93030 0.20730 1.00000
  Th2 Th 0.71107 0.71107 0.79404 1.00000
  Th3 Th 0.42661 0.06970 0.79270 1.00000
  Th4 Th 0.93030 0.57339 0.20730 1.00000
  Th5 Th 0.28893 0.28893 0.20596 1.00000
  Th6 Th 0.06970 0.42661 0.79270 1.00000
  Tc1 Tc 0.66777 0.33223 0.00000 1.00000
  Tc2 Tc 0.33223 0.66777 0.00000 1.00000
  Te1 Te 0.84020 0.15980 0.50000 1.00000
  Te2 Te 0.15980 0.84020 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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