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PaGaSe6

Alexandria ALEX

Alex-ID: agm003773239 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PaGaSe6
Alex-ID
agm003773239
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.34
ų
Cell a
5.4234
Å
Cell b
5.4234
Å
Cell c
6.8239
Å
α angle
96.55
°
β angle
96.55
°
γ angle
96.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaGaSe6
Pa
1.00 · 12.5%
Ga
1.00 · 12.5%
Se
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1840
eV/atom
Formation energy
-0.5844
eV/atom
Corrected total energy
-38.1468
eV
Raw total energy
-38.1468
eV

Electronic Structure

Indirect band gap
0.1582
eV
Direct band gap
0.4654
eV
DOS at Fermi level
0.7242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_212_spg12

Decomposition

PaSe3 Ga2Se3 Se

Computed at

2022-04-20 02:13:36.519365

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: agm003773239).

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 agm003773239
data_agm003773239
_cell_length_a     5.42343
_cell_length_b     5.42343
_cell_length_c     6.82389
_cell_angle_alpha  96.55195
_cell_angle_beta   96.55195
_cell_angle_gamma  96.78908
_cell_volume       196.34269
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.19951 0.19951 0.69537 1.00000
  Se2 Se 0.52181 0.14424 0.22234 1.00000
  Se3 Se 0.80049 0.80049 0.30463 1.00000
  Se4 Se 0.85576 0.47819 0.77766 1.00000
  Se5 Se 0.47819 0.85576 0.77766 1.00000
  Se6 Se 0.14424 0.52181 0.22234 1.00000
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