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PuNp2As3

Alexandria ALEX

Alex-ID: agm005691220 · Space group: Immm (#71)

Basic Information

Formula
PuNp2As3
Alex-ID
agm005691220
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
148.52
ų
Cell a
4.1161
Å
Cell b
5.8273
Å
Cell c
7.1461
Å
α angle
114.06
°
β angle
106.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNp2As3
Pu
1.00 · 16.7%
Np
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.7987
eV/atom
Corrected total energy
-58.9541
eV
Raw total energy
-58.9541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
25.6703
Total magnetisation
12.8315
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

PuNp3As4 PuNpAs2

Computed at

2023-08-07 04:56:31.529714

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: agm005691220).

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 agm005691220
data_agm005691220
_cell_length_a     4.11613
_cell_length_b     5.82733
_cell_length_c     7.14605
_cell_angle_alpha  114.06236
_cell_angle_beta   106.73829
_cell_angle_gamma  90.00000
_cell_volume       148.52197
_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
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Np1 Np 0.66618 0.16618 0.33235 1.00000
  Np2 Np 0.33382 0.83382 0.66765 1.00000
  As1 As 0.33168 0.33168 0.66335 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.66832 0.66832 0.33665 1.00000
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