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BaPu2Sc5

Alexandria ALEX

Alex-ID: agm012395550 · Space group: Cmmm (#65)

Basic Information

Formula
BaPu2Sc5
Alex-ID
agm012395550
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
437.59
ų
Cell a
6.6822
Å
Cell b
6.6822
Å
Cell c
9.8100
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPu2Sc5
Ba
2.00 · 12.5%
Pu
4.00 · 25.0%
Sc
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2536
eV/atom
Formation energy
0.2536
eV/atom
Corrected total energy
-120.4313
eV
Raw total energy
-120.4313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
41.7008
Total magnetisation
25.2470
μB

Additional Information

Prototype ID

AB2C5_2588_spg65

Decomposition

Ba Pu Sc

Computed at

2024-06-01 17:43:10.260312

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: agm012395550).

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 agm012395550
data_agm012395550
_cell_length_a     6.68224
_cell_length_b     6.68224
_cell_length_c     9.81003
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  87.39511
_cell_volume       437.58858
_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 0.69503 0.30497 0.50000 1.00000
  Ba2 Ba 0.30497 0.69503 0.50000 1.00000
  Pu1 Pu 0.23381 0.76619 0.00000 1.00000
  Pu2 Pu 0.76619 0.23381 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.23525 1.00000
  Pu4 Pu 0.00000 0.00000 0.76475 1.00000
  Sc1 Sc 0.50000 0.00000 0.23268 1.00000
  Sc2 Sc 0.00000 0.50000 0.76732 1.00000
  Sc3 Sc 0.50000 0.00000 0.76732 1.00000
  Sc4 Sc 0.00000 0.50000 0.23268 1.00000
  Sc5 Sc 0.80762 0.80762 0.50000 1.00000
  Sc6 Sc 0.19238 0.19238 0.50000 1.00000
  Sc7 Sc 0.75246 0.75246 0.00000 1.00000
  Sc8 Sc 0.24754 0.24754 0.00000 1.00000
  Sc9 Sc 0.50000 0.50000 0.19610 1.00000
  Sc10 Sc 0.50000 0.50000 0.80390 1.00000
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