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Y5(PaSe6)2

Alexandria ALEX

Alex-ID: agm003369002 · Space group: C2/m (#12)

Basic Information

Formula
Y5(PaSe6)2
Alex-ID
agm003369002
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
546.63
ų
Cell a
7.6862
Å
Cell b
8.8743
Å
Cell c
9.3005
Å
α angle
105.34
°
β angle
90.00
°
γ angle
115.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(PaSe6)2
Y
5.00 · 26.3%
Pa
2.00 · 10.5%
Se
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
-1.6162
eV/atom
Corrected total energy
-123.9075
eV
Raw total energy
-123.9075
eV

Electronic Structure

Indirect band gap
0.1239
eV
Direct band gap
0.1833
eV
DOS at Fermi level
3.5520
Total magnetisation
1.0245
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Y2Se3 YPaSe4 PaSe2

Computed at

2022-02-08 09:08:22.563751

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: agm003369002).

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 agm003369002
data_agm003369002
_cell_length_a     7.68619
_cell_length_b     8.87432
_cell_length_c     9.30046
_cell_angle_alpha  105.33946
_cell_angle_beta   90.00000
_cell_angle_gamma  115.66178
_cell_volume       546.62950
_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
  Y1 Y 0.29210 0.58420 0.63360 1.00000
  Y2 Y 0.31405 0.62809 0.18184 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.68595 0.37191 0.81816 1.00000
  Y5 Y 0.70790 0.41580 0.36640 1.00000
  Pa1 Pa 0.73866 0.00000 0.00000 1.00000
  Pa2 Pa 0.26134 1.00000 1.00000 1.00000
  Se1 Se 0.98487 0.96974 0.19497 1.00000
  Se2 Se 0.08991 0.64103 0.90098 1.00000
  Se3 Se 0.55112 0.64103 0.90098 1.00000
  Se4 Se 0.10453 0.70552 0.43907 1.00000
  Se5 Se 0.60099 0.70552 0.43907 1.00000
  Se6 Se 0.49949 0.99898 0.76748 1.00000
  Se7 Se 0.50051 0.00102 0.23252 1.00000
  Se8 Se 0.89547 0.29448 0.56093 1.00000
  Se9 Se 0.39901 0.29448 0.56093 1.00000
  Se10 Se 0.91009 0.35897 0.09902 1.00000
  Se11 Se 0.44888 0.35897 0.09902 1.00000
  Se12 Se 0.01513 0.03026 0.80503 1.00000
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