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Y3Pu4PaAs8

Alexandria ALEX

Alex-ID: agm044733006 · Space group: R-3m (#166)

Basic Information

Formula
Y3Pu4PaAs8
Alex-ID
agm044733006
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
398.23
ų
Cell a
8.2486
Å
Cell b
8.2486
Å
Cell c
8.2486
Å
α angle
60.15
°
β angle
60.15
°
γ angle
60.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Pu4PaAs8
Y
3.00 · 18.8%
Pu
4.00 · 25.0%
Pa
1.00 · 6.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-1.2240
eV/atom
Corrected total energy
-142.9965
eV
Raw total energy
-142.9965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
56.4281
Total magnetisation
10.2443
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Y2Pu3PaAs6 YPuAs2

Computed at

2024-12-10 12:37:35

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: agm044733006).

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 agm044733006
data_agm044733006
_cell_length_a     8.24859
_cell_length_b     8.24859
_cell_length_c     8.24859
_cell_angle_alpha  60.15352
_cell_angle_beta   60.15352
_cell_angle_gamma  60.15352
_cell_volume       398.22844
_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 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Pu4 Pu 0.50000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75258 0.24722 0.24722 1.00000
  As2 As 0.24722 0.75258 0.24722 1.00000
  As3 As 0.24883 0.24883 0.24883 1.00000
  As4 As 0.24722 0.24722 0.75258 1.00000
  As5 As 0.75278 0.75278 0.24742 1.00000
  As6 As 0.75117 0.75117 0.75117 1.00000
  As7 As 0.75278 0.24742 0.75278 1.00000
  As8 As 0.24742 0.75278 0.75278 1.00000
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