Navigation

HEAS Data Platform · Materials Science Database

Pu2BiSb

Alexandria ALEX

Alex-ID: agm005662242 · Space group: Cmcm (#63)

Basic Information

Formula
Pu2BiSb
Alex-ID
agm005662242
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
224.82
ų
Cell a
3.3115
Å
Cell b
5.7373
Å
Cell c
11.9475
Å
α angle
90.02
°
β angle
97.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2BiSb
Pu
4.00 · 50.0%
Bi
2.00 · 25.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.4883
eV/atom
Corrected total energy
-77.2408
eV
Raw total energy
-77.2408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
34.4385
Total magnetisation
22.6887
μB

Additional Information

Prototype ID

ABC2_1108_spg63

Decomposition

PuBi Pu4Sb3 PuBi2

Computed at

2023-07-14 19:00:23.067089

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: agm005662242).

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 agm005662242
data_agm005662242
_cell_length_a     3.31153
_cell_length_b     5.73730
_cell_length_c     11.94752
_cell_angle_alpha  90.02429
_cell_angle_beta   97.94160
_cell_angle_gamma  90.00003
_cell_volume       224.81676
_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
  Pu1 Pu 0.82321 0.74977 0.64504 1.00000
  Pu2 Pu 0.17679 0.25022 0.35496 1.00000
  Pu3 Pu 0.05971 0.75036 0.12022 1.00000
  Pu4 Pu 0.94029 0.24963 0.87978 1.00000
  Bi1 Bi 0.31455 0.24981 0.62840 1.00000
  Bi2 Bi 0.68545 0.75017 0.37160 1.00000
  Sb1 Sb 0.55922 0.25037 0.11927 1.00000
  Sb2 Sb 0.44078 0.74961 0.88073 1.00000
Get direct link