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Pu4Sb3H2

Alexandria ALEX

Alex-ID: agm005665461 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Sb3H2
Alex-ID
agm005665461
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.10
ų
Cell a
4.4301
Å
Cell b
5.9333
Å
Cell c
8.7530
Å
α angle
67.94
°
β angle
75.34
°
γ angle
68.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Sb3H2
Pu
4.00 · 44.4%
Sb
3.00 · 33.3%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.5767
eV/atom
Corrected total energy
-81.3644
eV
Raw total energy
-81.3644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
30.2477
Total magnetisation
21.0391
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

Pu2SbH2 PuSb2 Pu4Sb3

Computed at

2023-06-27 03:57:04.197126

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: agm005665461).

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 agm005665461
data_agm005665461
_cell_length_a     4.43006
_cell_length_b     5.93333
_cell_length_c     8.75296
_cell_angle_alpha  67.93680
_cell_angle_beta   75.34131
_cell_angle_gamma  68.07951
_cell_volume       196.09703
_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 0.29301 0.30354 0.11044 1.00000
  Pu2 Pu 0.70699 0.69646 0.88956 1.00000
  Pu3 Pu 0.11882 0.16315 0.59922 1.00000
  Pu4 Pu 0.88118 0.83685 0.40078 1.00000
  Sb1 Sb 0.38633 0.53794 0.68941 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Sb3 Sb 0.61367 0.46206 0.31059 1.00000
  H1 H 0.31048 0.00557 0.37346 1.00000
  H2 H 0.68952 0.99443 0.62654 1.00000
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