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Pr6P5Se

Alexandria ALEX

Alex-ID: agm034666419 · Space group: C2/m (#12)

Basic Information

Formula
Pr6P5Se
Alex-ID
agm034666419
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.15
ų
Cell a
9.4227
Å
Cell b
9.4227
Å
Cell c
8.4495
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6P5Se
Pr
6.00 · 50.0%
P
5.00 · 41.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.6155
eV/atom
Corrected total energy
-78.6299
eV
Raw total energy
-78.6299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_295_spg44

Decomposition

Pr6P5Se

Computed at

2025-02-22 00:24:13

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: agm034666419).

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 agm034666419
data_agm034666419
_cell_length_a     9.42268
_cell_length_b     9.42268
_cell_length_c     8.44945
_cell_angle_alpha  77.05699
_cell_angle_beta   102.94301
_cell_angle_gamma  154.16752
_cell_volume       318.14516
_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 0.67058 0.32942 0.58597 1.00000
  Pr2 Pr 0.33257 0.66743 0.91689 1.00000
  Pr3 Pr 0.32942 0.67058 0.41403 1.00000
  Pr4 Pr 0.99980 0.00020 0.23887 1.00000
  Pr5 Pr 0.00020 0.99980 0.76113 1.00000
  Pr6 Pr 0.66743 0.33257 0.08311 1.00000
  P1 P 0.16619 0.83381 0.83225 1.00000
  P2 P 0.83381 0.16619 0.16775 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  P4 P 0.16545 0.83455 0.33356 1.00000
  P5 P 0.83455 0.16545 0.66644 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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