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Pm(PuSi3)2

Alexandria ALEX

Alex-ID: agm003502995 · Space group: Immm (#71)

Basic Information

Formula
Pm(PuSi3)2
Alex-ID
agm003502995
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
186.41
ų
Cell a
3.8796
Å
Cell b
7.4741
Å
Cell c
7.4741
Å
α angle
64.67
°
β angle
74.96
°
γ angle
74.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(PuSi3)2
Pm
1.00 · 11.1%
Pu
2.00 · 22.2%
Si
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2808
eV/atom
Formation energy
-0.2547
eV/atom
Corrected total energy
-68.2450
eV
Raw total energy
-68.2450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.8846
Total magnetisation
10.2581
μB

Additional Information

Prototype ID

AB2C6_97_spg71

Decomposition

PuSi2 PmPuSi4

Computed at

2022-03-10 21:10:49.475563

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: agm003502995).

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 agm003502995
data_agm003502995
_cell_length_a     3.87959
_cell_length_b     7.47414
_cell_length_c     7.47414
_cell_angle_alpha  64.66519
_cell_angle_beta   74.95756
_cell_angle_gamma  74.95756
_cell_volume       186.41148
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.87439 0.62561 0.62561 1.00000
  Pu2 Pu 0.12561 0.37439 0.37439 1.00000
  Si1 Si 0.69099 0.03325 0.58478 1.00000
  Si2 Si 0.30901 0.96675 0.41522 1.00000
  Si3 Si 0.30901 0.41522 0.96675 1.00000
  Si4 Si 0.50000 0.70591 0.29409 1.00000
  Si5 Si 0.50000 0.29409 0.70591 1.00000
  Si6 Si 0.69099 0.58478 0.03325 1.00000
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