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Gd2PuSi4

Alexandria ALEX

Alex-ID: agm079073500 · Space group: Immm (#71)

Basic Information

Formula
Gd2PuSi4
Alex-ID
agm079073500
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
145.78
ų
Cell a
9.3321
Å
Cell b
9.3321
Å
Cell c
9.3321
Å
α angle
155.86
°
β angle
153.95
°
γ angle
35.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2PuSi4
Gd
2.00 · 28.6%
Pu
1.00 · 14.3%
Si
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.6524
eV/atom
Corrected total energy
-68.7526
eV
Raw total energy
-68.7526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
10.4797
Total magnetisation
20.0922
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

PuSi2 GdSi

Computed at

2025-03-02 03:46:50

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: agm079073500).

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 agm079073500
data_agm079073500
_cell_length_a     9.33209
_cell_length_b     9.33209
_cell_length_c     9.33209
_cell_angle_alpha  155.85857
_cell_angle_beta   153.95265
_cell_angle_gamma  35.80917
_cell_volume       145.77892
_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
  Gd1 Gd 0.68431 0.18431 0.50000 1.00000
  Gd2 Gd 0.31569 0.81569 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.85649 0.35649 0.50000 1.00000
  Si2 Si 0.14351 0.64351 0.50000 1.00000
  Si3 Si 0.06536 0.06536 0.00000 1.00000
  Si4 Si 0.93464 0.93464 0.00000 1.00000
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