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Ba5PuSe6

Alexandria ALEX

Alex-ID: agm003676597 · Space group: C2/m (#12)

Basic Information

Formula
Ba5PuSe6
Alex-ID
agm003676597
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
423.00
ų
Cell a
8.0267
Å
Cell b
8.0401
Å
Cell c
8.0340
Å
α angle
59.98
°
β angle
80.36
°
γ angle
70.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5PuSe6
Ba
5.00 · 41.7%
Pu
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-1.9000
eV/atom
Corrected total energy
-67.6898
eV
Raw total energy
-67.6898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
21.6689
Total magnetisation
5.8953
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

PuSe BaSe

Computed at

2022-04-10 03:03:34.960611

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: agm003676597).

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 agm003676597
data_agm003676597
_cell_length_a     8.02672
_cell_length_b     8.04006
_cell_length_c     8.03400
_cell_angle_alpha  59.97505
_cell_angle_beta   80.35647
_cell_angle_gamma  70.44066
_cell_volume       422.99689
_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 0.16870 0.66259 1.00000
  Ba2 Ba 0.00000 0.33397 0.33207 1.00000
  Ba3 Ba 0.50000 0.50000 0.00000 1.00000
  Ba4 Ba 1.00000 0.66603 0.66793 1.00000
  Ba5 Ba 0.50000 0.83130 0.33741 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.76197 0.07927 0.31412 1.00000
  Se2 Se 0.23803 0.60661 0.31412 1.00000
  Se3 Se 0.23895 0.23360 0.00000 1.00000
  Se4 Se 0.76105 0.76640 1.00000 1.00000
  Se5 Se 0.76197 0.39339 0.68588 1.00000
  Se6 Se 0.23803 0.92073 0.68588 1.00000
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