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Th3PSe2

Alexandria ALEX

Alex-ID: agm003433249 · Space group: C2/m (#12)

Basic Information

Formula
Th3PSe2
Alex-ID
agm003433249
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.25
ų
Cell a
7.2530
Å
Cell b
7.2360
Å
Cell c
7.2607
Å
α angle
80.47
°
β angle
70.72
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3PSe2
Th
6.00 · 50.0%
P
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5851
eV/atom
Corrected total energy
-88.3373
eV
Raw total energy
-88.3373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0465
eV
DOS at Fermi level
7.7110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

Th3PSe2

Computed at

2022-02-13 23:22:16.281207

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: agm003433249).

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 agm003433249
data_agm003433249
_cell_length_a     7.25298
_cell_length_b     7.23596
_cell_length_c     7.26068
_cell_angle_alpha  80.47323
_cell_angle_beta   70.71664
_cell_angle_gamma  59.92220
_cell_volume       311.24610
_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 0.42459 0.65495 0.76248 1.00000
  Th2 Th 0.26796 0.00000 0.23300 1.00000
  Th3 Th 0.57541 0.34505 0.23752 1.00000
  Th4 Th 0.92046 0.65495 0.23752 1.00000
  Th5 Th 0.07954 0.34505 0.76248 1.00000
  Th6 Th 0.73204 1.00000 0.76700 1.00000
  P1 P 0.66778 0.66444 0.00000 1.00000
  P2 P 0.33222 0.33556 1.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.16144 0.67712 0.50000 1.00000
  Se4 Se 0.83856 0.32288 0.50000 1.00000
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