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Pu4Sb3H2

Alexandria ALEX

Alex-ID: agm006346972 · Space group: C2/c (#15)

Basic Information

Formula
Pu4Sb3H2
Alex-ID
agm006346972
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
402.49
ų
Cell a
8.2989
Å
Cell b
8.2989
Å
Cell c
6.5019
Å
α angle
77.26
°
β angle
77.26
°
γ angle
68.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Sb3H2
Pu
8.00 · 44.4%
Sb
6.00 · 33.3%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.5745
eV/atom
Corrected total energy
-162.6897
eV
Raw total energy
-162.6897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
60.8981
Total magnetisation
43.5040
μB

Additional Information

Prototype ID

A2B3C4_208_spg15

Decomposition

Pu2SbH2 PuSb2 Pu4Sb3

Computed at

2024-02-24 05:25:22

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: agm006346972).

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 agm006346972
data_agm006346972
_cell_length_a     8.29894
_cell_length_b     8.29894
_cell_length_c     6.50189
_cell_angle_alpha  77.26250
_cell_angle_beta   77.26250
_cell_angle_gamma  68.86938
_cell_volume       402.48968
_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 0.88947 0.32928 0.95349 1.00000
  Pu2 Pu 0.67072 0.11053 0.54651 1.00000
  Pu3 Pu 0.11053 0.67072 0.04651 1.00000
  Pu4 Pu 0.32928 0.88947 0.45349 1.00000
  Pu5 Pu 0.23818 0.36208 0.61028 1.00000
  Pu6 Pu 0.63792 0.76182 0.88972 1.00000
  Pu7 Pu 0.76182 0.63792 0.38972 1.00000
  Pu8 Pu 0.36208 0.23818 0.11028 1.00000
  Sb1 Sb 0.99723 0.24538 0.42506 1.00000
  Sb2 Sb 0.75462 0.00277 0.07494 1.00000
  Sb3 Sb 0.00277 0.75462 0.57494 1.00000
  Sb4 Sb 0.24538 0.99723 0.92506 1.00000
  Sb5 Sb 0.50322 0.49678 0.75000 1.00000
  Sb6 Sb 0.49678 0.50322 0.25000 1.00000
  H1 H 0.13216 0.41192 0.94532 1.00000
  H2 H 0.58808 0.86784 0.55468 1.00000
  H3 H 0.86784 0.58808 0.05468 1.00000
  H4 H 0.41192 0.13216 0.44532 1.00000
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