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Pr6Si2AsSe3

Alexandria ALEX

Alex-ID: agm004598566 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Si2AsSe3
Alex-ID
agm004598566
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.64
ų
Cell a
4.2950
Å
Cell b
8.6354
Å
Cell c
9.6334
Å
α angle
103.18
°
β angle
102.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Si2AsSe3
Pr
6.00 · 50.0%
Si
2.00 · 16.7%
As
1.00 · 8.3%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-1.4497
eV/atom
Corrected total energy
-72.0671
eV
Raw total energy
-72.0671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pr3As2Se Pr3SiSe2 PrSi

Computed at

2022-06-29 15:33:28.957121

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: agm004598566).

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 agm004598566
data_agm004598566
_cell_length_a     4.29496
_cell_length_b     8.63538
_cell_length_c     9.63335
_cell_angle_alpha  103.17508
_cell_angle_beta   102.88067
_cell_angle_gamma  90.00000
_cell_volume       338.64282
_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
  Pr1 Pr 0.33461 0.90786 0.66923 1.00000
  Pr2 Pr 0.66904 0.57747 0.33807 1.00000
  Pr3 Pr 0.66539 0.09214 0.33077 1.00000
  Pr4 Pr 0.00389 0.24629 0.00778 1.00000
  Pr5 Pr 0.99611 0.75371 0.99222 1.00000
  Pr6 Pr 0.33096 0.42253 0.66193 1.00000
  Si1 Si 0.83357 0.66692 0.66713 1.00000
  Si2 Si 0.16643 0.33308 0.33287 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83430 0.16581 0.66860 1.00000
  Se3 Se 0.16570 0.83419 0.33140 1.00000
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