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Y2PuNpAs4

Alexandria ALEX

Alex-ID: agm004817841 · Space group: P2/m (#10)

Basic Information

Formula
Y2PuNpAs4
Alex-ID
agm004817841
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
197.83
ų
Cell a
4.1162
Å
Cell b
7.1489
Å
Cell c
7.1291
Å
α angle
109.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2PuNpAs4
Y
2.00 · 25.0%
Pu
1.00 · 12.5%
Np
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-1.1775
eV/atom
Corrected total energy
-68.2167
eV
Raw total energy
-68.2167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
24.6793
Total magnetisation
-1.4776
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

PuNpAs2 YAs

Computed at

2022-07-13 08:14:14.162069

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: agm004817841).

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 agm004817841
data_agm004817841
_cell_length_a     4.11618
_cell_length_b     7.14893
_cell_length_c     7.12908
_cell_angle_alpha  109.43764
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.82564
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.25069 0.24728 1.00000
  As2 As 0.50000 0.74931 0.75272 1.00000
  As3 As 0.00000 0.25271 0.75206 1.00000
  As4 As 0.00000 0.74729 0.24794 1.00000
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