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Ba3PuSb3

Alexandria ALEX

Alex-ID: agm003545665 · Space group: C2/m (#12)

Basic Information

Formula
Ba3PuSb3
Alex-ID
agm003545665
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
629.59
ų
Cell a
8.8497
Å
Cell b
8.8497
Å
Cell c
8.8195
Å
α angle
93.54
°
β angle
93.54
°
γ angle
113.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3PuSb3
Ba
6.00 · 42.9%
Pu
2.00 · 14.3%
Sb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1640
eV/atom
Formation energy
-0.7860
eV/atom
Corrected total energy
-75.9386
eV
Raw total energy
-75.9386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
25.5371
Total magnetisation
9.9946
μB

Additional Information

Prototype ID

AB3C3_316_spg12

Decomposition

Ba3Sb2 Ba5Sb4 Pu4Sb3

Computed at

2022-04-04 06:56:35.058548

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: agm003545665).

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 agm003545665
data_agm003545665
_cell_length_a     8.84967
_cell_length_b     8.84967
_cell_length_c     8.81946
_cell_angle_alpha  93.53937
_cell_angle_beta   93.53937
_cell_angle_gamma  113.46047
_cell_volume       629.58797
_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 0.61439 0.61439 0.35752 1.00000
  Ba2 Ba 0.16801 0.83199 0.50000 1.00000
  Ba3 Ba 0.83199 0.16801 0.50000 1.00000
  Ba4 Ba 0.22451 0.77549 0.00000 1.00000
  Ba5 Ba 0.77549 0.22451 0.00000 1.00000
  Ba6 Ba 0.38561 0.38561 0.64248 1.00000
  Pu1 Pu 0.79330 0.79330 0.87465 1.00000
  Pu2 Pu 0.20670 0.20670 0.12535 1.00000
  Sb1 Sb 0.91478 0.91478 0.20986 1.00000
  Sb2 Sb 0.83791 0.51025 0.71193 1.00000
  Sb3 Sb 0.51025 0.83791 0.71193 1.00000
  Sb4 Sb 0.16209 0.48975 0.28807 1.00000
  Sb5 Sb 0.48975 0.16209 0.28807 1.00000
  Sb6 Sb 0.08522 0.08522 0.79014 1.00000
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