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Pr5(GeSe)2

Alexandria ALEX

Alex-ID: agm005563409 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Pr5(GeSe)2
Alex-ID
agm005563409
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
489.06
ų
Cell a
7.9746
Å
Cell b
8.0536
Å
Cell c
8.5955
Å
α angle
90.00
°
β angle
62.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(GeSe)2
Pr
10.00 · 55.6%
Ge
4.00 · 22.2%
Se
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-1.2033
eV/atom
Corrected total energy
-101.9312
eV
Raw total energy
-101.9312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Pr4Ge3 Pr3GeSe2 Pr

Computed at

2023-06-02 19:04:59.070286

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: agm005563409).

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 agm005563409
data_agm005563409
_cell_length_a     7.97460
_cell_length_b     8.05365
_cell_length_c     8.59554
_cell_angle_alpha  90.00000
_cell_angle_beta   62.36222
_cell_angle_gamma  90.00000
_cell_volume       489.05549
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.46586 0.16527 0.72825 1.00000
  Pr4 Pr 0.80589 0.83473 0.72825 1.00000
  Pr5 Pr 0.30589 0.66527 0.72825 1.00000
  Pr6 Pr 0.96586 0.33473 0.72825 1.00000
  Pr7 Pr 0.53414 0.83473 0.27175 1.00000
  Pr8 Pr 0.19411 0.16527 0.27175 1.00000
  Pr9 Pr 0.69411 0.33473 0.27175 1.00000
  Pr10 Pr 0.03414 0.66527 0.27175 1.00000
  Ge1 Ge 0.12743 0.37273 1.00000 1.00000
  Ge2 Ge 0.87257 0.62727 0.00000 1.00000
  Ge3 Ge 0.37257 0.87273 0.00000 1.00000
  Ge4 Ge 0.62743 0.12727 1.00000 1.00000
  Se1 Se 0.19960 0.00000 0.60081 1.00000
  Se2 Se 0.69960 0.50000 0.60081 1.00000
  Se3 Se 0.80040 0.00000 0.39919 1.00000
  Se4 Se 0.30040 0.50000 0.39919 1.00000
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