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Ba3PuAs3

Alexandria ALEX

Alex-ID: agm003545456 · Space group: C2/m (#12)

Basic Information

Formula
Ba3PuAs3
Alex-ID
agm003545456
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
531.28
ų
Cell a
8.3635
Å
Cell b
8.3635
Å
Cell c
8.3377
Å
α angle
93.51
°
β angle
93.51
°
γ angle
113.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3PuAs3
Ba
6.00 · 42.9%
Pu
2.00 · 14.3%
As
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-0.9462
eV/atom
Corrected total energy
-81.3437
eV
Raw total energy
-81.3437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
21.7792
Total magnetisation
10.0007
μB

Additional Information

Prototype ID

AB3C3_60_spg12

Decomposition

Ba5As4 Ba20As13 PuAs

Computed at

2022-03-23 08:31:50.884485

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: agm003545456).

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 agm003545456
data_agm003545456
_cell_length_a     8.36345
_cell_length_b     8.36345
_cell_length_c     8.33774
_cell_angle_alpha  93.50572
_cell_angle_beta   93.50572
_cell_angle_gamma  113.55257
_cell_volume       531.27887
_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 0.61930 0.61930 0.35413 1.00000
  Ba2 Ba 0.17186 0.82814 0.50000 1.00000
  Ba3 Ba 0.82814 0.17186 0.50000 1.00000
  Ba4 Ba 0.23017 0.76983 0.00000 1.00000
  Ba5 Ba 0.76983 0.23017 0.00000 1.00000
  Ba6 Ba 0.38070 0.38070 0.64587 1.00000
  Pu1 Pu 0.79273 0.79273 0.87744 1.00000
  Pu2 Pu 0.20727 0.20727 0.12256 1.00000
  As1 As 0.92077 0.92077 0.20604 1.00000
  As2 As 0.83498 0.51506 0.71413 1.00000
  As3 As 0.51506 0.83498 0.71413 1.00000
  As4 As 0.16502 0.48494 0.28587 1.00000
  As5 As 0.48494 0.16502 0.28587 1.00000
  As6 As 0.07923 0.07923 0.79396 1.00000
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