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Th2PaSe3

Alexandria ALEX

Alex-ID: agm005647973 · Space group: C2/m (#12)

Basic Information

Formula
Th2PaSe3
Alex-ID
agm005647973
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.21
ų
Cell a
7.2980
Å
Cell b
7.2980
Å
Cell c
7.1759
Å
α angle
99.90
°
β angle
99.90
°
γ angle
121.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2PaSe3
Th
4.00 · 33.3%
Pa
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.4184
eV/atom
Corrected total energy
-86.6511
eV
Raw total energy
-86.6510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
13.0124
Total magnetisation
0.1314
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

ThPa4Se5 Th3PaSe4

Computed at

2023-08-24 21:46:13.367484

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: agm005647973).

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 agm005647973
data_agm005647973
_cell_length_a     7.29796
_cell_length_b     7.29797
_cell_length_c     7.17590
_cell_angle_alpha  99.90040
_cell_angle_beta   99.90039
_cell_angle_gamma  121.45323
_cell_volume       305.21372
_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 0.83334 0.16666 0.50000 1.00000
  Th2 Th 0.33333 0.66666 0.00000 1.00000
  Th3 Th 0.17010 0.82990 0.50000 1.00000
  Th4 Th 0.49657 0.50343 0.50000 1.00000
  Pa1 Pa 0.00140 0.99860 1.00000 1.00000
  Pa2 Pa 0.66527 0.33473 1.00000 1.00000
  Se1 Se 0.59335 0.92668 0.75976 1.00000
  Se2 Se 0.07332 0.40665 0.24024 1.00000
  Se3 Se 0.91231 0.58404 0.75444 1.00000
  Se4 Se 0.25071 0.24564 0.75444 1.00000
  Se5 Se 0.41596 0.08769 0.24556 1.00000
  Se6 Se 0.75436 0.74929 0.24556 1.00000
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