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Pu2CuSe4

Alexandria ALEX

Alex-ID: agm003447235 · Space group: P2_1/m (#11)

Basic Information

Formula
Pu2CuSe4
Alex-ID
agm003447235
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
322.25
ų
Cell a
7.0283
Å
Cell b
5.8089
Å
Cell c
8.2392
Å
α angle
90.00
°
β angle
106.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2CuSe4
Pu
4.00 · 28.6%
Cu
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-1.0384
eV/atom
Corrected total energy
-108.1105
eV
Raw total energy
-108.1105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
45.2485
Total magnetisation
0.1107
μB

Additional Information

Prototype ID

AB2C4_1153_spg11

Decomposition

PuSe2 Cu

Computed at

2022-02-17 06:40:21.830951

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: agm003447235).

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 agm003447235
data_agm003447235
_cell_length_a     7.02832
_cell_length_b     5.80891
_cell_length_c     8.23922
_cell_angle_alpha  90.00000
_cell_angle_beta   106.66477
_cell_angle_gamma  90.00000
_cell_volume       322.25284
_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 0.76356 0.75000 0.06105 1.00000
  Pu2 Pu 0.23644 0.25000 0.93895 1.00000
  Pu3 Pu 0.23655 0.25000 0.43535 1.00000
  Pu4 Pu 0.76345 0.75000 0.56465 1.00000
  Cu1 Cu 0.24038 0.75000 0.18456 1.00000
  Cu2 Cu 0.75962 0.25000 0.81544 1.00000
  Se1 Se 0.51793 0.48959 0.25523 1.00000
  Se2 Se 0.07651 0.75000 0.88974 1.00000
  Se3 Se 0.92349 0.25000 0.11026 1.00000
  Se4 Se 0.51793 0.01041 0.25523 1.00000
  Se5 Se 0.92867 0.25000 0.60438 1.00000
  Se6 Se 0.48207 0.98959 0.74477 1.00000
  Se7 Se 0.48207 0.51041 0.74477 1.00000
  Se8 Se 0.07133 0.75000 0.39562 1.00000
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