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Th2Se3

Alexandria ALEX

Alex-ID: agm005226020 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Th2Se3
Alex-ID
agm005226020
Elements
2
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
528.81
ų
Cell a
4.0689
Å
Cell b
11.4398
Å
Cell c
11.3605
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Se3
Th
8.00 · 40.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7024
eV/atom
Corrected total energy
-135.3150
eV
Raw total energy
-135.3150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
13.3769
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B3_30_spg62

Decomposition

Th2Se3

Computed at

2023-05-08 14:11:04.003621

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: agm005226020).

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 agm005226020
data_agm005226020
_cell_length_a     4.06894
_cell_length_b     11.43984
_cell_length_c     11.36045
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       528.80662
_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 0.25000 0.18474 0.48001 1.00000
  Th2 Th 0.25000 0.31526 0.98001 1.00000
  Th3 Th 0.75000 0.81526 0.51999 1.00000
  Th4 Th 0.75000 0.68474 0.01999 1.00000
  Th5 Th 0.75000 0.48589 0.69785 1.00000
  Th6 Th 0.75000 0.01411 0.19785 1.00000
  Th7 Th 0.25000 0.51411 0.30215 1.00000
  Th8 Th 0.25000 0.98589 0.80215 1.00000
  Se1 Se 0.25000 0.62240 0.55258 1.00000
  Se2 Se 0.25000 0.87760 0.05258 1.00000
  Se3 Se 0.75000 0.37760 0.44742 1.00000
  Se4 Se 0.75000 0.12240 0.94742 1.00000
  Se5 Se 0.75000 0.05587 0.62291 1.00000
  Se6 Se 0.75000 0.44413 0.12291 1.00000
  Se7 Se 0.25000 0.94413 0.37709 1.00000
  Se8 Se 0.25000 0.55587 0.87709 1.00000
  Se9 Se 0.25000 0.29534 0.71928 1.00000
  Se10 Se 0.25000 0.20466 0.21928 1.00000
  Se11 Se 0.75000 0.70466 0.28072 1.00000
  Se12 Se 0.75000 0.79534 0.78072 1.00000
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