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Ba2PuSe4

Alexandria ALEX

Alex-ID: agm003447409 · Space group: P2_1/m (#11)

Basic Information

Formula
Ba2PuSe4
Alex-ID
agm003447409
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
474.72
ų
Cell a
8.4705
Å
Cell b
5.8378
Å
Cell c
10.2825
Å
α angle
90.00
°
β angle
110.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PuSe4
Ba
4.00 · 28.6%
Pu
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1834
eV/atom
Formation energy
-1.5484
eV/atom
Corrected total energy
-85.9577
eV
Raw total energy
-85.9577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
24.0879
Total magnetisation
10.4000
μB

Additional Information

Prototype ID

AB2C4_1687_spg11

Decomposition

PuSe2 BaSe

Computed at

2022-02-19 15:19:32.616779

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: agm003447409).

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 agm003447409
data_agm003447409
_cell_length_a     8.47049
_cell_length_b     5.83781
_cell_length_c     10.28246
_cell_angle_alpha  90.00000
_cell_angle_beta   110.99035
_cell_angle_gamma  90.00000
_cell_volume       474.71741
_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 0.71247 0.75000 0.08313 1.00000
  Ba2 Ba 0.28753 0.25000 0.91687 1.00000
  Ba3 Ba 0.23503 0.25000 0.47111 1.00000
  Ba4 Ba 0.76497 0.75000 0.52889 1.00000
  Pu1 Pu 0.16760 0.75000 0.15904 1.00000
  Pu2 Pu 0.83240 0.25000 0.84096 1.00000
  Se1 Se 0.47971 0.49274 0.23637 1.00000
  Se2 Se 0.97052 0.75000 0.87331 1.00000
  Se3 Se 0.02948 0.25000 0.12669 1.00000
  Se4 Se 0.47971 0.00726 0.23637 1.00000
  Se5 Se 0.95015 0.25000 0.61892 1.00000
  Se6 Se 0.52029 0.99274 0.76363 1.00000
  Se7 Se 0.52029 0.50726 0.76363 1.00000
  Se8 Se 0.04985 0.75000 0.38108 1.00000
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