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YPu2As3

Alexandria ALEX

Alex-ID: agm005643634 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
YPu2As3
Alex-ID
agm005643634
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
597.56
ų
Cell a
7.1517
Å
Cell b
7.1517
Å
Cell c
13.0629
Å
α angle
100.51
°
β angle
100.51
°
γ angle
109.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPu2As3
Y
4.00 · 16.7%
Pu
8.00 · 33.3%
As
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2008
eV/atom
Corrected total energy
-225.1204
eV
Raw total energy
-225.1204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
81.9638
Total magnetisation
39.7426
μB

Additional Information

Prototype ID

AB2C3_36_spg70

Decomposition

YPu2As3

Computed at

2023-08-07 05:20:58.835838

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: agm005643634).

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 agm005643634
data_agm005643634
_cell_length_a     7.15168
_cell_length_b     7.15168
_cell_length_c     13.06294
_cell_angle_alpha  100.50935
_cell_angle_beta   100.50935
_cell_angle_gamma  109.49271
_cell_volume       597.55627
_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 0.91670 0.91670 0.83341 1.00000
  Y2 Y 0.33330 0.83330 0.66659 1.00000
  Y3 Y 0.16670 0.66670 0.33341 1.00000
  Y4 Y 0.08330 0.08330 0.16659 1.00000
  Pu1 Pu 0.00041 0.50041 0.00083 1.00000
  Pu2 Pu 0.41635 0.41635 0.83270 1.00000
  Pu3 Pu 0.83365 0.33365 0.66730 1.00000
  Pu4 Pu 0.24959 0.24959 0.49917 1.00000
  Pu5 Pu 0.75041 0.75041 0.50083 1.00000
  Pu6 Pu 0.66635 0.16635 0.33270 1.00000
  Pu7 Pu 0.58365 0.58365 0.16730 1.00000
  Pu8 Pu 0.49959 0.99959 0.99917 1.00000
  As1 As 0.16699 0.66478 0.83430 1.00000
  As2 As 0.66731 0.16952 0.83430 1.00000
  As3 As 0.08301 0.08522 0.66570 1.00000
  As4 As 0.58269 0.58048 0.66570 1.00000
  As5 As 0.99765 0.49765 0.50000 1.00000
  As6 As 0.50235 0.00235 0.50000 1.00000
  As7 As 0.41952 0.41731 0.33430 1.00000
  As8 As 0.91478 0.91699 0.33430 1.00000
  As9 As 0.83048 0.33269 0.16570 1.00000
  As10 As 0.33522 0.83301 0.16570 1.00000
  As11 As 0.25235 0.25235 0.00000 1.00000
  As12 As 0.74765 0.74765 1.00000 1.00000
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