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PuGeSe4

Alexandria ALEX

Alex-ID: agm003733353 · Space group: Pmn2_1 (#31)

Basic Information

Formula
PuGeSe4
Alex-ID
agm003733353
Elements
3
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
352.67
ų
Cell a
6.4162
Å
Cell b
6.3832
Å
Cell c
8.6109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGeSe4
Pu
2.00 · 16.7%
Ge
2.00 · 16.7%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2323
eV/atom
Formation energy
-0.5579
eV/atom
Corrected total energy
-72.5188
eV
Raw total energy
-72.5188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
18.2326
Total magnetisation
7.9836
μB

Additional Information

Prototype ID

ABC4_95_spg31

Decomposition

GeSe2 PuSe2

Computed at

2022-04-18 14:17:37.296396

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: agm003733353).

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 agm003733353
data_agm003733353
_cell_length_a     6.41623
_cell_length_b     6.38318
_cell_length_c     8.61089
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.66703
_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
  Pu1 Pu 0.04078 0.91954 0.00000 1.00000
  Pu2 Pu 0.54078 0.08046 0.50000 1.00000
  Ge1 Ge 0.47434 0.32355 0.00000 1.00000
  Ge2 Ge 0.97434 0.67645 0.50000 1.00000
  Se1 Se 0.40976 0.68797 0.00000 1.00000
  Se2 Se 0.84288 0.31357 0.00000 1.00000
  Se3 Se 0.30208 0.15357 0.78410 1.00000
  Se4 Se 0.80208 0.84643 0.71590 1.00000
  Se5 Se 0.34288 0.68643 0.50000 1.00000
  Se6 Se 0.90976 0.31203 0.50000 1.00000
  Se7 Se 0.80208 0.84643 0.28410 1.00000
  Se8 Se 0.30208 0.15357 0.21590 1.00000
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