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ThPa5Se6

Alexandria ALEX

Alex-ID: agm006123728 · Space group: C2/m (#12)

Basic Information

Formula
ThPa5Se6
Alex-ID
agm006123728
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.30
ų
Cell a
6.9687
Å
Cell b
6.9687
Å
Cell c
7.4410
Å
α angle
99.13
°
β angle
99.13
°
γ angle
121.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThPa5Se6
Pa
5.00 · 41.7%
Se
6.00 · 50.0%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.2492
eV/atom
Corrected total energy
-90.8496
eV
Raw total energy
-90.8496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
21.4661
Total magnetisation
2.4974
μB

Additional Information

Prototype ID

AB5C6_78_spg12

Decomposition

ThPa4Se5 PaSe

Computed at

2023-09-07 21:11:42.881907

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: agm006123728).

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 agm006123728
data_agm006123728
_cell_length_a     6.96865
_cell_length_b     6.96865
_cell_length_c     7.44097
_cell_angle_alpha  99.12953
_cell_angle_beta   99.12953
_cell_angle_gamma  121.80245
_cell_volume       290.29508
_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
  Pa1 Pa 0.83789 0.16211 0.50000 1.00000
  Pa2 Pa 0.66803 0.33197 0.00000 1.00000
  Pa3 Pa 0.50000 0.50000 0.50000 1.00000
  Pa4 Pa 0.33197 0.66803 1.00000 1.00000
  Pa5 Pa 0.16211 0.83789 0.50000 1.00000
  Se1 Se 0.42464 0.08574 0.25472 1.00000
  Se2 Se 0.91426 0.57536 0.74528 1.00000
  Se3 Se 0.25746 0.25746 0.75113 1.00000
  Se4 Se 0.74254 0.74254 0.24887 1.00000
  Se5 Se 0.08574 0.42464 0.25472 1.00000
  Se6 Se 0.57536 0.91426 0.74528 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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