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Pr2Ge2Se5

Alexandria ALEX

Alex-ID: agm003316596 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Ge2Se5
Alex-ID
agm003316596
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.32
ų
Cell a
5.1605
Å
Cell b
7.6545
Å
Cell c
8.3438
Å
α angle
121.44
°
β angle
90.00
°
γ angle
109.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ge2Se5
Pr
2.00 · 22.2%
Ge
2.00 · 22.2%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1626
eV/atom
Formation energy
-1.0055
eV/atom
Corrected total energy
-45.3049
eV
Raw total energy
-45.3049
eV

Electronic Structure

Indirect band gap
0.8528
eV
Direct band gap
0.8946
eV
DOS at Fermi level
-0.0318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_207_spg12

Decomposition

GeSe Pr2Se3

Computed at

2022-01-19 20:59:44.082247

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: agm003316596).

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 agm003316596
data_agm003316596
_cell_length_a     5.16053
_cell_length_b     7.65446
_cell_length_c     8.34380
_cell_angle_alpha  121.43954
_cell_angle_beta   90.00000
_cell_angle_gamma  109.69986
_cell_volume       258.32380
_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 0.38034 0.76069 0.73303 1.00000
  Pr2 Pr 0.61966 0.23931 0.26697 1.00000
  Ge1 Ge 0.12879 0.25758 0.82764 1.00000
  Ge2 Ge 0.87121 0.74242 0.17236 1.00000
  Se1 Se 0.35463 0.70926 0.06315 1.00000
  Se2 Se 0.64537 0.29074 0.93685 1.00000
  Se3 Se 0.13857 0.27714 0.49786 1.00000
  Se4 Se 0.86143 0.72286 0.50214 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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