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PuMn(AlH2)4

Alexandria ALEX

Alex-ID: agm006844982 · Space group: R3m (#160)

Basic Information

Formula
PuMn(AlH2)4
Alex-ID
agm006844982
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
129.25
ų
Cell a
5.7772
Å
Cell b
5.7772
Å
Cell c
5.7772
Å
α angle
57.74
°
β angle
57.74
°
γ angle
57.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMn(AlH2)4
Pu
1.00 · 7.1%
Mn
1.00 · 7.1%
Al
4.00 · 28.6%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3087
eV/atom
Formation energy
0.0394
eV/atom
Corrected total energy
-63.8506
eV
Raw total energy
-63.8506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0555
Total magnetisation
6.1452
μB

Additional Information

Prototype ID

ABC4D8_120_spg160

Decomposition

Mn4Al11 PuAlH6 MnAl2H7 AlH3

Computed at

2024-01-28 10:24:27.296152

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: agm006844982).

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 agm006844982
data_agm006844982
_cell_length_a     5.77719
_cell_length_b     5.77719
_cell_length_c     5.77719
_cell_angle_alpha  57.73663
_cell_angle_beta   57.73663
_cell_angle_gamma  57.73662
_cell_volume       129.25474
_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 0.64097 0.64097 0.64097 1.00000
  Mn1 Mn 0.01094 0.01094 0.01094 1.00000
  Al1 Al 0.43624 0.43624 0.43624 1.00000
  Al2 Al 0.01361 0.01361 0.48111 1.00000
  Al3 Al 0.48111 0.01361 0.01361 1.00000
  Al4 Al 0.01361 0.48111 0.01361 1.00000
  H1 H 0.80891 0.80891 0.16784 1.00000
  H2 H 0.16784 0.80891 0.80891 1.00000
  H3 H 0.80891 0.16784 0.80891 1.00000
  H4 H 0.79139 0.79139 0.79139 1.00000
  H5 H 0.19444 0.19444 0.68585 1.00000
  H6 H 0.68585 0.19444 0.19444 1.00000
  H7 H 0.19444 0.68585 0.19444 1.00000
  H8 H 0.25176 0.25176 0.25176 1.00000
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