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Pa3Se5Cl

Alexandria ALEX

Alex-ID: agm003563778 · Space group: C2/m (#12)

Basic Information

Formula
Pa3Se5Cl
Alex-ID
agm003563778
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
572.93
ų
Cell a
7.9656
Å
Cell b
7.9656
Å
Cell c
10.4716
Å
α angle
69.24
°
β angle
69.24
°
γ angle
74.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Se5Cl
Pa
6.00 · 33.3%
Se
10.00 · 55.6%
Cl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2020
eV/atom
Formation energy
-1.2993
eV/atom
Corrected total energy
-117.7939
eV
Raw total energy
-117.7939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
21.6979
Total magnetisation
8.0179
μB

Additional Information

Prototype ID

AB3C5_191_spg12

Decomposition

Pa2Se3 PaSe2 PaCl4

Computed at

2022-03-24 21:21:53.337141

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: agm003563778).

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 agm003563778
data_agm003563778
_cell_length_a     7.96556
_cell_length_b     7.96556
_cell_length_c     10.47158
_cell_angle_alpha  69.24195
_cell_angle_beta   69.24195
_cell_angle_gamma  74.30820
_cell_volume       572.93415
_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 0.66523 0.66523 0.83289 1.00000
  Pa2 Pa 0.66509 0.66509 0.32798 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Pa4 Pa 0.00000 0.00000 0.50000 1.00000
  Pa5 Pa 0.33477 0.33477 0.16711 1.00000
  Pa6 Pa 0.33491 0.33491 0.67202 1.00000
  Se1 Se 0.96506 0.37064 0.33782 1.00000
  Se2 Se 0.29484 0.70516 0.00000 1.00000
  Se3 Se 0.76849 0.76849 0.02544 1.00000
  Se4 Se 0.43002 0.43002 0.36901 1.00000
  Se5 Se 0.56998 0.56998 0.63099 1.00000
  Se6 Se 0.23151 0.23151 0.97456 1.00000
  Se7 Se 0.37064 0.96506 0.33782 1.00000
  Se8 Se 0.70516 0.29484 0.00000 1.00000
  Se9 Se 0.03494 0.62936 0.66218 1.00000
  Se10 Se 0.62936 0.03494 0.66218 1.00000
  Cl1 Cl 0.09766 0.09766 0.69827 1.00000
  Cl2 Cl 0.90234 0.90234 0.30173 1.00000
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