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Pu2Cu(AgSe2)3

Alexandria ALEX

Alex-ID: agm004635509 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Cu(AgSe2)3
Alex-ID
agm004635509
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.56
ų
Cell a
7.0902
Å
Cell b
7.0902
Å
Cell c
6.6470
Å
α angle
99.17
°
β angle
99.17
°
γ angle
120.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Cu(AgSe2)3
Pu
2.00 · 16.7%
Cu
1.00 · 8.3%
Ag
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.6050
eV/atom
Corrected total energy
-69.5808
eV
Raw total energy
-69.5808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
19.5434
Total magnetisation
8.1563
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Cu3Se2 Ag2Se PuSe2 Ag

Computed at

2022-06-27 04:22:32.073720

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: agm004635509).

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 agm004635509
data_agm004635509
_cell_length_a     7.09016
_cell_length_b     7.09016
_cell_length_c     6.64704
_cell_angle_alpha  99.16767
_cell_angle_beta   99.16767
_cell_angle_gamma  120.22626
_cell_volume       273.56279
_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 0.33552 0.66448 0.00000 1.00000
  Pu2 Pu 0.66448 0.33552 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.19339 0.80661 0.50000 1.00000
  Ag2 Ag 0.80661 0.19339 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.93017 0.61815 0.76485 1.00000
  Se2 Se 0.75312 0.75312 0.24489 1.00000
  Se3 Se 0.06983 0.38185 0.23515 1.00000
  Se4 Se 0.61815 0.93017 0.76485 1.00000
  Se5 Se 0.24688 0.24688 0.75511 1.00000
  Se6 Se 0.38185 0.06983 0.23515 1.00000
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