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YPu3Pt4

Alexandria ALEX

Alex-ID: agm017488026 · Space group: Pmm2 (#25)

Basic Information

Formula
YPu3Pt4
Alex-ID
agm017488026
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
181.36
ų
Cell a
3.8514
Å
Cell b
4.3467
Å
Cell c
10.8329
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPu3Pt4
Y
1.00 · 12.5%
Pu
3.00 · 37.5%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.8713
eV/atom
Corrected total energy
-80.7817
eV
Raw total energy
-80.7817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
34.5354
Total magnetisation
-5.3981
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

PuPt YPt

Computed at

2025-01-29 18:09:52

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: agm017488026).

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 agm017488026
data_agm017488026
_cell_length_a     3.85141
_cell_length_b     4.34675
_cell_length_c     10.83295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.35542
_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 0.00000 0.00000 0.36054 1.00000
  Pu1 Pu 0.50000 0.00000 0.86456 1.00000
  Pu2 Pu 0.50000 0.50000 0.13962 1.00000
  Pu3 Pu 0.00000 0.50000 0.63415 1.00000
  Pt1 Pt 0.00000 0.00000 0.09187 1.00000
  Pt2 Pt 0.50000 0.00000 0.59249 1.00000
  Pt3 Pt 0.50000 0.50000 0.40944 1.00000
  Pt4 Pt 0.00000 0.50000 0.90733 1.00000
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