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Pu2PaSb

Alexandria ALEX

Alex-ID: agm005682899 · Space group: Cmme (#67)

Basic Information

Formula
Pu2PaSb
Alex-ID
agm005682899
Elements
3
Sites
16
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
386.94
ų
Cell a
6.4432
Å
Cell b
6.4653
Å
Cell c
11.3172
Å
α angle
124.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2PaSb
Pu
8.00 · 50.0%
Pa
4.00 · 25.0%
Sb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-0.3095
eV/atom
Corrected total energy
-174.0916
eV
Raw total energy
-174.0916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
38.2711
Total magnetisation
0.3505
μB

Additional Information

Prototype ID

ABC2_3114_spg66

Decomposition

Pa7Sb Pu4Sb3 Pu

Computed at

2023-07-14 18:54:30.534117

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: agm005682899).

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 agm005682899
data_agm005682899
_cell_length_a     6.44324
_cell_length_b     6.46527
_cell_length_c     11.31719
_cell_angle_alpha  124.83881
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       386.94308
_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 0.00031 0.96936 0.75021 1.00000
  Pu2 Pu 0.99969 0.03064 0.24979 1.00000
  Pu3 Pu 0.50031 0.53064 0.74979 1.00000
  Pu4 Pu 0.49969 0.46936 0.25021 1.00000
  Pu5 Pu 0.25009 0.49987 0.00000 1.00000
  Pu6 Pu 0.74991 0.50013 1.00000 1.00000
  Pu7 Pu 0.75009 0.00013 0.50000 1.00000
  Pu8 Pu 0.24991 0.99987 0.50000 1.00000
  Pa1 Pa 0.75004 0.49991 0.49999 1.00000
  Pa2 Pa 0.24996 0.50009 0.50001 1.00000
  Pa3 Pa 0.25004 0.00009 0.00001 1.00000
  Pa4 Pa 0.74996 0.99991 0.99999 1.00000
  Sb1 Sb 0.99974 0.51402 0.24995 1.00000
  Sb2 Sb 0.00026 0.48598 0.75005 1.00000
  Sb3 Sb 0.49974 0.98598 0.25005 1.00000
  Sb4 Sb 0.50026 0.01402 0.74995 1.00000
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