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Ba2Pr3Pu2

Alexandria ALEX

Alex-ID: agm009676777 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Pr3Pu2
Alex-ID
agm009676777
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.88
ų
Cell a
7.8097
Å
Cell b
7.8097
Å
Cell c
9.8221
Å
α angle
76.09
°
β angle
76.09
°
γ angle
27.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pr3Pu2
Ba
2.00 · 28.6%
Pr
3.00 · 42.9%
Pu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2679
eV/atom
Formation energy
0.2679
eV/atom
Corrected total energy
-44.9861
eV
Raw total energy
-44.9861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
21.3341
Total magnetisation
12.3698
μB

Additional Information

Prototype ID

A2B2C3_101_spg12

Decomposition

Ba Pr Pu

Computed at

2024-06-24 11:49:03.025080

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: agm009676777).

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 agm009676777
data_agm009676777
_cell_length_a     7.80971
_cell_length_b     7.80971
_cell_length_c     9.82215
_cell_angle_alpha  76.09011
_cell_angle_beta   76.09011
_cell_angle_gamma  27.70933
_cell_volume       269.88451
_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 0.58693 0.58693 0.30825 1.00000
  Ba2 Ba 0.41307 0.41307 0.69175 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.83621 0.83621 0.36210 1.00000
  Pr3 Pr 0.16379 0.16379 0.63790 1.00000
  Pu1 Pu 0.29786 0.29786 0.08824 1.00000
  Pu2 Pu 0.70214 0.70214 0.91176 1.00000
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