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Pm2PuSi2

Alexandria ALEX

Alex-ID: agm005959636 · Space group: Immm (#71)

Basic Information

Formula
Pm2PuSi2
Alex-ID
agm005959636
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
122.66
ų
Cell a
4.4517
Å
Cell b
5.8112
Å
Cell c
5.8111
Å
α angle
66.64
°
β angle
67.48
°
γ angle
67.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PuSi2
Pm
2.00 · 40.0%
Pu
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
-0.5057
eV/atom
Corrected total energy
-37.2076
eV
Raw total energy
-37.2076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
12.9745
Total magnetisation
6.0802
μB

Additional Information

Prototype ID

AB2C2_3015_spg12

Decomposition

Pu PmSi

Computed at

2023-08-04 09:16:57.720618

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: agm005959636).

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 agm005959636
data_agm005959636
_cell_length_a     4.45170
_cell_length_b     5.81116
_cell_length_c     5.81108
_cell_angle_alpha  66.63567
_cell_angle_beta   67.48208
_cell_angle_gamma  67.48162
_cell_volume       122.65659
_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
  Pm1 Pm 0.29329 0.20678 0.70675 1.00000
  Pm2 Pm 0.70671 0.79322 0.29325 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.00001 0.19630 0.30368 1.00000
  Si2 Si 0.99999 0.80370 0.69632 1.00000
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