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Pu5(MgH)2

Alexandria ALEX

Alex-ID: agm007148262 · Space group: P-1 (#2)

Basic Information

Formula
Pu5(MgH)2
Alex-ID
agm007148262
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
334.10
ų
Cell a
3.1365
Å
Cell b
12.1881
Å
Cell c
10.7833
Å
α angle
122.38
°
β angle
90.45
°
γ angle
103.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(MgH)2
Pu
10.00 · 55.6%
Mg
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2410
eV/atom
Formation energy
0.0907
eV/atom
Corrected total energy
-161.0238
eV
Raw total energy
-161.0238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
40.0323
Total magnetisation
11.7109
μB

Additional Information

Prototype ID

A2B2C5_1745_spg2

Decomposition

Pu2H5 Pu Mg

Computed at

2024-03-05 16:55:29.658231

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: agm007148262).

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 agm007148262
data_agm007148262
_cell_length_a     3.13652
_cell_length_b     12.18813
_cell_length_c     10.78335
_cell_angle_alpha  122.38221
_cell_angle_beta   90.45497
_cell_angle_gamma  103.47076
_cell_volume       334.09927
_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 0.04195 0.17495 0.37587 1.00000
  Pu2 Pu 0.78575 0.26625 0.24108 1.00000
  Pu3 Pu 0.21425 0.73375 0.75892 1.00000
  Pu4 Pu 0.95805 0.82505 0.62413 1.00000
  Pu5 Pu 0.64257 0.65041 0.86313 1.00000
  Pu6 Pu 0.35743 0.34959 0.13687 1.00000
  Pu7 Pu 0.85615 0.33321 0.63479 1.00000
  Pu8 Pu 0.14385 0.66679 0.36521 1.00000
  Pu9 Pu 0.00000 0.50000 0.00000 1.00000
  Pu10 Pu 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Mg3 Mg 0.35555 0.88575 0.17801 1.00000
  Mg4 Mg 0.64445 0.11425 0.82199 1.00000
  H1 H 0.64851 0.15365 0.66037 1.00000
  H2 H 0.35149 0.84635 0.33963 1.00000
  H3 H 0.18583 0.69534 0.02662 1.00000
  H4 H 0.81417 0.30466 0.97338 1.00000
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