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Pu5(MgH)2

Alexandria ALEX

Alex-ID: agm007331085 · Space group: Cc (#9)

Basic Information

Formula
Pu5(MgH)2
Alex-ID
agm007331085
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
325.80
ų
Cell a
8.3382
Å
Cell b
8.3382
Å
Cell c
5.5951
Å
α angle
68.18
°
β angle
68.18
°
γ angle
70.04
°

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
0.2165
eV/atom
Formation energy
0.0662
eV/atom
Corrected total energy
-161.4650
eV
Raw total energy
-161.4650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
45.5314
Total magnetisation
9.3312
μB

Additional Information

Prototype ID

A2B2C5_1956_spg9

Decomposition

Pu2H5 Pu Mg

Computed at

2024-03-26 09:41:04.527924

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: agm007331085).

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 agm007331085
data_agm007331085
_cell_length_a     8.33822
_cell_length_b     8.33822
_cell_length_c     5.59515
_cell_angle_alpha  68.17643
_cell_angle_beta   68.17643
_cell_angle_gamma  70.04178
_cell_volume       325.80190
_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 0.71771 0.48227 0.42109 1.00000
  Pu2 Pu 0.23356 0.41452 0.96110 1.00000
  Pu3 Pu 0.48227 0.71771 0.92109 1.00000
  Pu4 Pu 0.41452 0.23356 0.46110 1.00000
  Pu5 Pu 0.68102 0.18478 0.77267 1.00000
  Pu6 Pu 0.40649 0.98198 0.12352 1.00000
  Pu7 Pu 0.18478 0.68102 0.27267 1.00000
  Pu8 Pu 0.98198 0.40649 0.62352 1.00000
  Pu9 Pu 0.41649 0.62702 0.61196 1.00000
  Pu10 Pu 0.62702 0.41649 0.11196 1.00000
  Mg1 Mg 0.74558 0.88176 0.35579 1.00000
  Mg2 Mg 0.12959 0.98358 0.74799 1.00000
  Mg3 Mg 0.88176 0.74558 0.85579 1.00000
  Mg4 Mg 0.98358 0.12959 0.24799 1.00000
  H1 H 0.57859 0.97163 0.70240 1.00000
  H2 H 0.97163 0.57859 0.20240 1.00000
  H3 H 0.85581 0.20877 0.96676 1.00000
  H4 H 0.20877 0.85581 0.46676 1.00000
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