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Pu(MnAl2)4

Alexandria ALEX

Alex-ID: agm006079643 · Space group: I4/mmm (#139)

Basic Information

Formula
Pu(MnAl2)4
Alex-ID
agm006079643
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.65
ų
Cell a
5.1368
Å
Cell b
6.7427
Å
Cell c
6.7427
Å
α angle
81.66
°
β angle
67.61
°
γ angle
67.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(MnAl2)4
Pu
1.00 · 7.7%
Mn
4.00 · 30.8%
Al
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.2614
eV/atom
Corrected total energy
-84.3726
eV
Raw total energy
-84.3726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
18.9022
Total magnetisation
13.1723
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

MnAl Mn4Al11 PuMnAl2

Computed at

2023-08-30 05:20:20.210444

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: agm006079643).

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 agm006079643
data_agm006079643
_cell_length_a     5.13676
_cell_length_b     6.74266
_cell_length_c     6.74266
_cell_angle_alpha  81.65715
_cell_angle_beta   67.60963
_cell_angle_gamma  67.60964
_cell_volume       199.64993
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.33633 0.66367 1.00000
  Al2 Al 1.00000 0.66367 0.33633 1.00000
  Al3 Al 0.33633 0.66367 0.66367 1.00000
  Al4 Al 0.66367 0.33633 0.33633 1.00000
  Al5 Al 0.50000 0.77637 0.22363 1.00000
  Al6 Al 0.50000 0.22363 0.77637 1.00000
  Al7 Al 0.27637 0.22363 0.22363 1.00000
  Al8 Al 0.72363 0.77637 0.77637 1.00000
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