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Th8TcP3Se4

Alexandria ALEX

Alex-ID: agm004723554 · Space group: R-3m (#166)

Basic Information

Formula
Th8TcP3Se4
Alex-ID
agm004723554
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
418.62
ų
Cell a
8.3430
Å
Cell b
8.4517
Å
Cell c
8.3429
Å
α angle
119.58
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8TcP3Se4
Th
8.00 · 50.0%
Tc
1.00 · 6.3%
P
3.00 · 18.8%
Se
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-1.3942
eV/atom
Corrected total energy
-122.2444
eV
Raw total energy
-122.2444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Th5TcSe4 ThTc2 Th2PSe Th7Tc3

Computed at

2023-02-05 03:43:41.876844

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: agm004723554).

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 agm004723554
data_agm004723554
_cell_length_a     8.34301
_cell_length_b     8.45174
_cell_length_c     8.34286
_cell_angle_alpha  119.57636
_cell_angle_beta   120.00057
_cell_angle_gamma  90.00000
_cell_volume       418.61655
_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 0.23882 0.72649 0.98767 1.00000
  Th2 Th 0.23884 0.72651 0.47768 1.00000
  Th3 Th 0.25686 0.27058 0.51372 1.00000
  Th4 Th 0.74885 0.72649 0.98767 1.00000
  Th5 Th 0.25115 0.27351 0.01233 1.00000
  Th6 Th 0.74314 0.72942 0.48628 1.00000
  Th7 Th 0.76116 0.27349 0.52232 1.00000
  Th8 Th 0.76118 0.27351 0.01233 1.00000
  Tc1 Tc 0.00000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
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