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YPu2As3

Alexandria ALEX

Alex-ID: agm034127899 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
YPu2As3
Alex-ID
agm034127899
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
149.48
ų
Cell a
9.2212
Å
Cell b
9.2212
Å
Cell c
9.2212
Å
α angle
154.09
°
β angle
154.09
°
γ angle
36.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPu2As3
Y
1.00 · 16.7%
Pu
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.1942
eV/atom
Corrected total energy
-56.2409
eV
Raw total energy
-56.2409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.4470
Total magnetisation
9.9382
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

YPu2As3

Computed at

2025-04-13 12:51:47

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: agm034127899).

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 agm034127899
data_agm034127899
_cell_length_a     9.22116
_cell_length_b     9.22116
_cell_length_c     9.22116
_cell_angle_alpha  154.09186
_cell_angle_beta   154.09186
_cell_angle_gamma  36.96611
_cell_volume       149.47604
_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 0.50000 0.00000 1.00000
  Pu1 Pu 0.16595 0.16595 0.00000 1.00000
  Pu2 Pu 0.83405 0.83405 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.33268 0.33268 0.00000 1.00000
  As3 As 0.66732 0.66732 0.00000 1.00000
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