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PuMnAl11

Alexandria ALEX

Alex-ID: agm005704850 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PuMnAl11
Alex-ID
agm005704850
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.27
ų
Cell a
5.2017
Å
Cell b
7.0164
Å
Cell c
6.8423
Å
α angle
82.33
°
β angle
67.66
°
γ angle
69.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMnAl11
Pu
1.00 · 7.7%
Mn
1.00 · 7.7%
Al
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.1587
eV/atom
Corrected total energy
-66.7660
eV
Raw total energy
-66.7660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
10.4006
Total magnetisation
6.5747
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

MnAl6 Pu6Mn4Al43 Al

Computed at

2023-06-29 13:58:02.054209

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: agm005704850).

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 agm005704850
data_agm005704850
_cell_length_a     5.20170
_cell_length_b     7.01640
_cell_length_c     6.84228
_cell_angle_alpha  82.32970
_cell_angle_beta   67.65924
_cell_angle_gamma  69.44308
_cell_volume       216.27186
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.29038 0.22248 0.21138 1.00000
  Al2 Al 0.70962 0.77752 0.78862 1.00000
  Al3 Al 0.49824 0.77752 0.21138 1.00000
  Al4 Al 0.50176 0.22248 0.78862 1.00000
  Al5 Al 0.36783 0.63873 0.65779 1.00000
  Al6 Al 0.63217 0.36127 0.34221 1.00000
  Al7 Al 0.97437 0.36127 0.65779 1.00000
  Al8 Al 0.02563 0.63873 0.34221 1.00000
  Al9 Al 0.00000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Al11 Al 0.00000 0.00000 0.50000 1.00000
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