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YPuSi3

Alexandria ALEX

Alex-ID: agm005828151 · Space group: Cmcm (#63)

Basic Information

Formula
YPuSi3
Alex-ID
agm005828151
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
199.60
ų
Cell a
3.9419
Å
Cell b
4.1221
Å
Cell c
12.4557
Å
α angle
99.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPuSi3
Y
2.00 · 20.0%
Pu
2.00 · 20.0%
Si
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.6034
eV/atom
Corrected total energy
-80.1625
eV
Raw total energy
-80.1625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
19.8651
Total magnetisation
10.6102
μB

Additional Information

Prototype ID

ABC3_7487_spg63

Decomposition

PuSi2 YSi

Computed at

2023-07-05 19:30:31.504331

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: agm005828151).

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 agm005828151
data_agm005828151
_cell_length_a     3.94187
_cell_length_b     4.12207
_cell_length_c     12.45570
_cell_angle_alpha  99.52453
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.59895
_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
  Y1 Y 0.25000 0.79707 0.59414 1.00000
  Y2 Y 0.75000 0.20293 0.40586 1.00000
  Pu1 Pu 0.25000 0.07065 0.14130 1.00000
  Pu2 Pu 0.75000 0.92935 0.85870 1.00000
  Si1 Si 0.25000 0.38174 0.76348 1.00000
  Si2 Si 0.75000 0.61826 0.23652 1.00000
  Si3 Si 0.25000 0.47569 0.95139 1.00000
  Si4 Si 0.75000 0.52431 0.04861 1.00000
  Si5 Si 0.75000 0.32474 0.64948 1.00000
  Si6 Si 0.25000 0.67526 0.35052 1.00000
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