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Pr5SiSe4

Alexandria ALEX

Alex-ID: agm003659232 · Space group: I4/m (#87)

Basic Information

Formula
Pr5SiSe4
Alex-ID
agm003659232
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
277.95
ų
Cell a
6.0348
Å
Cell b
7.4271
Å
Cell c
7.4271
Å
α angle
80.50
°
β angle
66.03
°
γ angle
66.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5SiSe4
Pr
5.00 · 50.0%
Si
1.00 · 10.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.6692
eV/atom
Corrected total energy
-59.9966
eV
Raw total energy
-59.9966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Pr4SiSe3 Pr6SiSe5

Computed at

2022-04-08 02:30:26.147781

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: agm003659232).

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 agm003659232
data_agm003659232
_cell_length_a     6.03481
_cell_length_b     7.42711
_cell_length_c     7.42711
_cell_angle_alpha  80.49960
_cell_angle_beta   66.02932
_cell_angle_gamma  66.02932
_cell_volume       277.94718
_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 0.90501 0.38679 0.80524 1.00000
  Pr2 Pr 0.29180 0.80524 0.61321 1.00000
  Pr3 Pr 0.71025 0.19476 0.38679 1.00000
  Pr4 Pr 0.09703 0.61321 0.19476 1.00000
  Pr5 Pr 0.50112 0.00000 0.00000 1.00000
  Si1 Si 0.00107 1.00000 1.00000 1.00000
  Se1 Se 0.40220 0.39998 0.79763 1.00000
  Se2 Se 0.80218 0.79763 0.60002 1.00000
  Se3 Se 0.19983 0.20237 0.39998 1.00000
  Se4 Se 0.59981 0.60002 0.20237 1.00000
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