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SrPu(CuSe2)2

Alexandria ALEX

Alex-ID: agm004787627 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
SrPu(CuSe2)2
Alex-ID
agm004787627
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
191.72
ų
Cell a
6.9682
Å
Cell b
6.3145
Å
Cell c
6.3145
Å
α angle
66.92
°
β angle
56.51
°
γ angle
56.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPu(CuSe2)2
Sr
1.00 · 12.5%
Pu
1.00 · 12.5%
Cu
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1671
eV/atom
Formation energy
-0.8732
eV/atom
Corrected total energy
-45.2894
eV
Raw total energy
-45.2894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
10.4892
Total magnetisation
-5.0340
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

SrPuCuSe3 Sr2PuCu2Se5 Cu3Se2 PuSe2

Computed at

2022-07-13 14:55:52.000077

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: agm004787627).

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 agm004787627
data_agm004787627
_cell_length_a     6.96820
_cell_length_b     6.31450
_cell_length_c     6.31450
_cell_angle_alpha  66.92012
_cell_angle_beta   56.51201
_cell_angle_gamma  56.51201
_cell_volume       191.71781
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.25062 0.24938 0.24938 1.00000
  Cu2 Cu 0.74938 0.75062 0.75062 1.00000
  Se1 Se 0.49942 0.01996 0.50054 1.00000
  Se2 Se 0.01992 0.98004 0.49946 1.00000
  Se3 Se 0.98008 0.50054 0.01996 1.00000
  Se4 Se 0.50058 0.49946 0.98004 1.00000
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