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ThSe4

Alexandria ALEX

Alex-ID: agm008047486 · Space group: C2/m (#12)

Basic Information

Formula
ThSe4
Alex-ID
agm008047486
Elements
2
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.62
ų
Cell a
5.9508
Å
Cell b
5.9508
Å
Cell c
7.2378
Å
α angle
74.71
°
β angle
74.71
°
γ angle
39.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSe4
Th
1.00 · 20.0%
Se
4.00 · 80.0%

Energy & Stability

Energy above hull
0.1500
eV/atom
Formation energy
-0.9439
eV/atom
Corrected total energy
-26.1042
eV
Raw total energy
-26.1042
eV

Electronic Structure

Indirect band gap
0.6379
eV
Direct band gap
0.9525
eV
DOS at Fermi level
-0.0475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_1940_spg71

Decomposition

ThSe3 Se

Computed at

2024-03-07 23:46:48.747593

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: agm008047486).

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 agm008047486
data_agm008047486
_cell_length_a     5.95079
_cell_length_b     5.95079
_cell_length_c     7.23784
_cell_angle_alpha  74.71186
_cell_angle_beta   74.71186
_cell_angle_gamma  39.84301
_cell_volume       157.62106
_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 0.00000 0.00000 1.00000
  Se1 Se 0.55246 0.55246 0.67469 1.00000
  Se2 Se 0.70457 0.70457 0.85758 1.00000
  Se3 Se 0.44754 0.44754 0.32531 1.00000
  Se4 Se 0.29543 0.29543 0.14242 1.00000
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