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Ba3Pu2Sc3

Alexandria ALEX

Alex-ID: agm010039655 · Space group: Immm (#71)

Basic Information

Formula
Ba3Pu2Sc3
Alex-ID
agm010039655
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
281.24
ų
Cell a
11.3143
Å
Cell b
11.3143
Å
Cell c
11.3143
Å
α angle
152.69
°
β angle
154.93
°
γ angle
37.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Pu2Sc3
Ba
3.00 · 37.5%
Pu
2.00 · 25.0%
Sc
3.00 · 37.5%

Energy & Stability

Energy above hull
0.4713
eV/atom
Formation energy
0.4713
eV/atom
Corrected total energy
-49.6564
eV
Raw total energy
-49.6564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
22.3139
Total magnetisation
-13.0035
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Ba Pu Sc

Computed at

2024-07-05 21:11:58.876030

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: agm010039655).

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 agm010039655
data_agm010039655
_cell_length_a     11.31428
_cell_length_b     11.31428
_cell_length_c     11.31428
_cell_angle_alpha  152.68675
_cell_angle_beta   154.92522
_cell_angle_gamma  37.41397
_cell_volume       281.24400
_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 0.87257 0.87257 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
  Ba3 Ba 0.12743 0.12743 0.00000 1.00000
  Pu1 Pu 0.24951 0.74951 0.50000 1.00000
  Pu2 Pu 0.75049 0.25049 0.50000 1.00000
  Sc1 Sc 0.35902 0.35902 0.00000 1.00000
  Sc2 Sc 0.64098 0.64098 0.00000 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
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