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Y3Pu5(As3Rh4)4

Alexandria ALEX

Alex-ID: agm017702934 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Y3Pu5(As3Rh4)4
Alex-ID
agm017702934
Elements
4
Sites
36
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
635.81
ų
Cell a
13.4446
Å
Cell b
13.4446
Å
Cell c
4.0617
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Pu5(As3Rh4)4
Y
3.00 · 8.3%
Pu
5.00 · 13.9%
As
12.00 · 33.3%
Rh
16.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8543
eV/atom
Corrected total energy
-295.2213
eV
Raw total energy
-295.2213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
69.7732
Total magnetisation
-25.4278
μB

Additional Information

Prototype ID

A3B5C12D16_0_spg189

Decomposition

Y3Pu5(As3Rh4)4

Computed at

2024-11-05 09:49:58.830736

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: agm017702934).

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 agm017702934
data_agm017702934
_cell_length_a     13.44457
_cell_length_b     13.44457
_cell_length_c     4.06165
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       635.80977
_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 0.55283 0.00000 1.00000
  Y2 Y 0.55283 0.00000 0.00000 1.00000
  Y3 Y 0.44717 0.44717 0.00000 1.00000
  Pu1 Pu 0.00000 0.18131 0.50000 1.00000
  Pu2 Pu 0.18131 0.00000 0.50000 1.00000
  Pu3 Pu 0.81869 0.81869 0.50000 1.00000
  Pu4 Pu 0.33333 0.66667 0.00000 1.00000
  Pu5 Pu 0.66667 0.33333 0.00000 1.00000
  As1 As 0.00000 0.82082 0.00000 1.00000
  As2 As 0.82082 0.00000 0.00000 1.00000
  As3 As 0.17918 0.17918 0.00000 1.00000
  As4 As 0.31330 0.48757 0.50000 1.00000
  As5 As 0.17427 0.68670 0.50000 1.00000
  As6 As 0.51243 0.82573 0.50000 1.00000
  As7 As 0.82573 0.51243 0.50000 1.00000
  As8 As 0.48757 0.31330 0.50000 1.00000
  As9 As 0.68670 0.17427 0.50000 1.00000
  As10 As 0.00000 0.34473 0.00000 1.00000
  As11 As 0.34473 0.00000 0.00000 1.00000
  As12 As 0.65527 0.65527 0.00000 1.00000
  Rh1 Rh 0.00000 0.71889 0.50000 1.00000
  Rh2 Rh 0.71889 0.00000 0.50000 1.00000
  Rh3 Rh 0.28111 0.28111 0.50000 1.00000
  Rh4 Rh 0.19848 0.37454 0.00000 1.00000
  Rh5 Rh 0.17607 0.80152 0.00000 1.00000
  Rh6 Rh 0.62546 0.82393 0.00000 1.00000
  Rh7 Rh 0.82393 0.62546 0.00000 1.00000
  Rh8 Rh 0.37454 0.19848 0.00000 1.00000
  Rh9 Rh 0.80152 0.17607 0.00000 1.00000
  Rh10 Rh 0.12529 0.47743 0.50000 1.00000
  Rh11 Rh 0.35213 0.87471 0.50000 1.00000
  Rh12 Rh 0.52257 0.64787 0.50000 1.00000
  Rh13 Rh 0.64787 0.52257 0.50000 1.00000
  Rh14 Rh 0.47743 0.12529 0.50000 1.00000
  Rh15 Rh 0.87471 0.35213 0.50000 1.00000
  Rh16 Rh 0.00000 0.00000 0.00000 1.00000
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