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Pu2MnAlSi2

Alexandria ALEX

Alex-ID: agm045158047 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Pu2MnAlSi2
Alex-ID
agm045158047
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
202.59
ų
Cell a
3.7461
Å
Cell b
7.2871
Å
Cell c
7.4215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2MnAlSi2
Pu
4.00 · 33.3%
Mn
2.00 · 16.7%
Al
2.00 · 16.7%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.3544
eV/atom
Corrected total energy
-109.1031
eV
Raw total energy
-109.1031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
19.4299
Total magnetisation
3.7180
μB

Additional Information

Prototype ID

ABC2D2_282_spg26

Decomposition

Pu3MnAl3Si2 Pu2MnSi2 PuMnSi2

Computed at

2024-11-14 02:27:07.068522

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: agm045158047).

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 agm045158047
data_agm045158047
_cell_length_a     3.74612
_cell_length_b     7.28706
_cell_length_c     7.42151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.59387
_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 0.49182 0.63068 1.00000
  Pu2 Pu 0.00000 0.99182 0.36932 1.00000
  Pu3 Pu 0.50000 0.52667 0.86777 1.00000
  Pu4 Pu 0.50000 0.02667 0.13223 1.00000
  Mn1 Mn 0.50000 0.10684 0.71003 1.00000
  Mn2 Mn 0.50000 0.60684 0.28997 1.00000
  Al1 Al 0.00000 0.87298 0.80138 1.00000
  Al2 Al 0.00000 0.37298 0.19862 1.00000
  Si1 Si 0.00000 0.21131 0.88389 1.00000
  Si2 Si 0.00000 0.71131 0.11611 1.00000
  Si3 Si 0.50000 0.79039 0.57281 1.00000
  Si4 Si 0.50000 0.29039 0.42719 1.00000
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