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Ba(PuSe2)3

Alexandria ALEX

Alex-ID: agm006048643 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ba(PuSe2)3
Alex-ID
agm006048643
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
617.50
ų
Cell a
4.2834
Å
Cell b
12.4873
Å
Cell c
12.2770
Å
α angle
109.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(PuSe2)3
Ba
2.00 · 10.0%
Pu
6.00 · 30.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-1.4595
eV/atom
Corrected total energy
-160.9135
eV
Raw total energy
-160.9135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
63.2807
Total magnetisation
8.7280
μB

Additional Information

Prototype ID

AB3C6_682_spg11

Decomposition

PuSe2 Pu3Se4 BaSe

Computed at

2023-09-21 20:38:55

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: agm006048643).

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 agm006048643
data_agm006048643
_cell_length_a     4.28342
_cell_length_b     12.48732
_cell_length_c     12.27701
_cell_angle_alpha  109.89113
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       617.50054
_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 0.75000 0.63017 0.88344 1.00000
  Ba2 Ba 0.25000 0.36983 0.11656 1.00000
  Pu1 Pu 0.75000 0.35795 0.47852 1.00000
  Pu2 Pu 0.25000 0.64205 0.52148 1.00000
  Pu3 Pu 0.75000 0.72942 0.26542 1.00000
  Pu4 Pu 0.25000 0.27058 0.73458 1.00000
  Pu5 Pu 0.75000 0.96441 0.84440 1.00000
  Pu6 Pu 0.25000 0.03559 0.15560 1.00000
  Se1 Se 0.75000 0.18818 0.57875 1.00000
  Se2 Se 0.25000 0.81182 0.42125 1.00000
  Se3 Se 0.75000 0.14088 0.06536 1.00000
  Se4 Se 0.25000 0.85912 0.93464 1.00000
  Se5 Se 0.75000 0.74089 0.67109 1.00000
  Se6 Se 0.25000 0.25911 0.32891 1.00000
  Se7 Se 0.75000 0.52800 0.35435 1.00000
  Se8 Se 0.25000 0.47200 0.64565 1.00000
  Se9 Se 0.75000 0.36528 0.89882 1.00000
  Se10 Se 0.25000 0.63472 0.10118 1.00000
  Se11 Se 0.75000 0.94608 0.24470 1.00000
  Se12 Se 0.25000 0.05392 0.75530 1.00000
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