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BaPu2(CuSe3)2

Alexandria ALEX

Alex-ID: agm004575552 · Space group: P-1 (#2)

Basic Information

Formula
BaPu2(CuSe3)2
Alex-ID
agm004575552
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
324.03
ų
Cell a
7.4985
Å
Cell b
7.8633
Å
Cell c
7.8978
Å
α angle
121.77
°
β angle
91.08
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPu2(CuSe3)2
Ba
1.00 · 9.1%
Pu
2.00 · 18.2%
Cu
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
-1.0315
eV/atom
Corrected total energy
-71.1965
eV
Raw total energy
-71.1965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
18.2707
Total magnetisation
7.9917
μB

Additional Information

Prototype ID

AB2C2D6_247_spg2

Decomposition

BaPuCuSe3 Cu3Se2 Ba2PuCu2Se5 PuSe2

Computed at

2022-06-23 16:01:14.819878

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: agm004575552).

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 agm004575552
data_agm004575552
_cell_length_a     7.49853
_cell_length_b     7.86328
_cell_length_c     7.89775
_cell_angle_alpha  121.76842
_cell_angle_beta   91.08193
_cell_angle_gamma  60.12056
_cell_volume       324.03086
_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
  Ba1 Ba 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.82979 0.34281 0.83085 1.00000
  Pu2 Pu 0.17021 0.65719 0.16915 1.00000
  Cu1 Cu 0.19947 0.75078 0.82098 1.00000
  Cu2 Cu 0.80053 0.24922 0.17902 1.00000
  Se1 Se 0.40499 0.79467 0.05233 1.00000
  Se2 Se 0.95904 0.45140 0.19426 1.00000
  Se3 Se 0.20363 0.84239 0.58263 1.00000
  Se4 Se 0.04096 0.54860 0.80574 1.00000
  Se5 Se 0.79637 0.15761 0.41737 1.00000
  Se6 Se 0.59501 0.20533 0.94767 1.00000
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