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Gd3Y7Pu2

Alexandria ALEX

Alex-ID: agm101110660 · Space group: R-3 (#148)

Basic Information

Formula
Gd3Y7Pu2
Alex-ID
agm101110660
Elements
3
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
377.56
ų
Cell a
6.1648
Å
Cell b
6.1654
Å
Cell c
12.0096
Å
α angle
75.12
°
β angle
75.12
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd3Y7Pu2
Gd
3.00 · 25.0%
Y
7.00 · 58.3%
Pu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
0.0652
eV/atom
Corrected total energy
-115.3657
eV
Raw total energy
-115.3657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
29.7784
Total magnetisation
34.2051
μB

Additional Information

Prototype ID

A2B3C7_696_spg8

Decomposition

GdY5 GdY Pu

Computed at

2025-05-17 17:53:14

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: agm101110660).

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 agm101110660
data_agm101110660
_cell_length_a     6.16481
_cell_length_b     6.16542
_cell_length_c     12.00958
_cell_angle_alpha  75.11508
_cell_angle_beta   75.12281
_cell_angle_gamma  60.00767
_cell_volume       377.55909
_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 0.00000 0.00000 0.00000 1.00000
  Gd2 Gd 0.83405 0.83412 0.49782 1.00000
  Gd3 Gd 0.16595 0.16588 0.50218 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.58054 0.25457 0.24628 1.00000
  Y3 Y 0.91868 0.58038 0.24625 1.00000
  Y4 Y 0.25473 0.91853 0.24624 1.00000
  Y5 Y 0.41946 0.74543 0.75372 1.00000
  Y6 Y 0.74527 0.08147 0.75376 1.00000
  Y7 Y 0.08132 0.41962 0.75375 1.00000
  Pu1 Pu 0.66669 0.66665 0.99991 1.00000
  Pu2 Pu 0.33331 0.33335 0.00009 1.00000
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