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Pu4Bi3H2

Alexandria ALEX

Alex-ID: agm005662840 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Bi3H2
Alex-ID
agm005662840
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.01
ų
Cell a
4.4677
Å
Cell b
5.9505
Å
Cell c
9.3768
Å
α angle
65.35
°
β angle
76.22
°
γ angle
67.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Bi3H2
Pu
4.00 · 44.4%
Bi
3.00 · 33.3%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
-0.3703
eV/atom
Corrected total energy
-78.7831
eV
Raw total energy
-78.7831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
37.5143
Total magnetisation
0.3249
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

PuBi Pu2BiH2

Computed at

2023-06-27 04:50:07.567143

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: agm005662840).

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 agm005662840
data_agm005662840
_cell_length_a     4.46774
_cell_length_b     5.95054
_cell_length_c     9.37684
_cell_angle_alpha  65.35133
_cell_angle_beta   76.21774
_cell_angle_gamma  67.95060
_cell_volume       209.01241
_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 0.29338 0.28960 0.12364 1.00000
  Pu2 Pu 0.70662 0.71040 0.87636 1.00000
  Pu3 Pu 0.12489 0.16922 0.58100 1.00000
  Pu4 Pu 0.87511 0.83078 0.41900 1.00000
  Bi1 Bi 0.39759 0.50069 0.70413 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Bi3 Bi 0.60241 0.49931 0.29587 1.00000
  H1 H 0.30615 0.00601 0.38169 1.00000
  H2 H 0.69385 0.99399 0.61831 1.00000
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