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Y2(PuCr)3

Alexandria ALEX

Alex-ID: agm010053617 · Space group: Cmcm (#63)

Basic Information

Formula
Y2(PuCr)3
Alex-ID
agm010053617
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
354.02
ų
Cell a
7.4379
Å
Cell b
7.4379
Å
Cell c
11.5529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2(PuCr)3
Y
4.00 · 25.0%
Pu
6.00 · 37.5%
Cr
6.00 · 37.5%

Energy & Stability

Energy above hull
0.3955
eV/atom
Formation energy
0.3955
eV/atom
Corrected total energy
-163.2555
eV
Raw total energy
-163.2555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
39.3526
Total magnetisation
1.6719
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Y Pu Cr

Computed at

2024-03-25 07:28:57.918052

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: agm010053617).

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 agm010053617
data_agm010053617
_cell_length_a     7.43794
_cell_length_b     7.43794
_cell_length_c     11.55287
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.36518
_cell_volume       354.01785
_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 0.71152 0.28848 0.10344 1.00000
  Y2 Y 0.28848 0.71152 0.60344 1.00000
  Y3 Y 0.71152 0.28848 0.39656 1.00000
  Y4 Y 0.28848 0.71152 0.89656 1.00000
  Pu1 Pu 0.56849 0.43151 0.61772 1.00000
  Pu2 Pu 0.43151 0.56849 0.11772 1.00000
  Pu3 Pu 0.56849 0.43151 0.88228 1.00000
  Pu4 Pu 0.43151 0.56849 0.38228 1.00000
  Pu5 Pu 0.92784 0.07216 0.75000 1.00000
  Pu6 Pu 0.07216 0.92784 0.25000 1.00000
  Cr1 Cr 0.91517 0.08483 0.47345 1.00000
  Cr2 Cr 0.08483 0.91517 0.97345 1.00000
  Cr3 Cr 0.91517 0.08483 0.02655 1.00000
  Cr4 Cr 0.08483 0.91517 0.52655 1.00000
  Cr5 Cr 0.10854 0.89146 0.75000 1.00000
  Cr6 Cr 0.89146 0.10854 0.25000 1.00000
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