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Pu4H2Se3

Alexandria ALEX

Alex-ID: agm006346178 · Space group: C2/c (#15)

Basic Information

Formula
Pu4H2Se3
Alex-ID
agm006346178
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
381.64
ų
Cell a
7.4748
Å
Cell b
7.4748
Å
Cell c
7.0339
Å
α angle
82.65
°
β angle
82.65
°
γ angle
80.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4H2Se3
Pu
8.00 · 44.4%
H
4.00 · 22.2%
Se
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
-1.0607
eV/atom
Corrected total energy
-167.6498
eV
Raw total energy
-167.6498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
58.9571
Total magnetisation
48.0265
μB

Additional Information

Prototype ID

A2B3C4_14_spg15

Decomposition

Pu2H3Se Pu PuSe

Computed at

2024-02-24 05:26:53

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: agm006346178).

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 agm006346178
data_agm006346178
_cell_length_a     7.47479
_cell_length_b     7.47479
_cell_length_c     7.03393
_cell_angle_alpha  82.64524
_cell_angle_beta   82.64524
_cell_angle_gamma  80.04227
_cell_volume       381.63596
_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 0.92731 0.27570 0.47401 1.00000
  Pu2 Pu 0.72430 0.07269 0.02599 1.00000
  Pu3 Pu 0.07269 0.72430 0.52599 1.00000
  Pu4 Pu 0.27570 0.92731 0.97401 1.00000
  Pu5 Pu 0.25388 0.40483 0.11083 1.00000
  Pu6 Pu 0.59517 0.74612 0.38917 1.00000
  Pu7 Pu 0.74612 0.59517 0.88917 1.00000
  Pu8 Pu 0.40483 0.25388 0.61083 1.00000
  H1 H 0.17573 0.43357 0.43725 1.00000
  H2 H 0.56643 0.82427 0.06275 1.00000
  H3 H 0.82427 0.56643 0.56275 1.00000
  H4 H 0.43357 0.17573 0.93725 1.00000
  Se1 Se 0.03235 0.26816 0.86090 1.00000
  Se2 Se 0.73184 0.96765 0.63910 1.00000
  Se3 Se 0.96765 0.73184 0.13910 1.00000
  Se4 Se 0.26816 0.03235 0.36090 1.00000
  Se5 Se 0.61146 0.38854 0.25000 1.00000
  Se6 Se 0.38854 0.61146 0.75000 1.00000
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