Navigation

HEAS Data Platform · Materials Science Database

Nd2PuAs3

Alexandria ALEX

Alex-ID: agm017290401 · Space group: C2/m (#12)

Basic Information

Formula
Nd2PuAs3
Alex-ID
agm017290401
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.77
ų
Cell a
7.3213
Å
Cell b
7.3213
Å
Cell c
7.3084
Å
α angle
80.39
°
β angle
99.61
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2PuAs3
Nd
4.00 · 33.3%
Pu
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-1.3389
eV/atom
Corrected total energy
-91.7176
eV
Raw total energy
-91.7176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
24.5897
Total magnetisation
9.8186
μB

Additional Information

Prototype ID

AB2C3_5323_spg12

Decomposition

PuAs NdAs

Computed at

2025-04-15 04:06:15

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: agm017290401).

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 agm017290401
data_agm017290401
_cell_length_a     7.32127
_cell_length_b     7.32127
_cell_length_c     7.30836
_cell_angle_alpha  80.39279
_cell_angle_beta   99.60721
_cell_angle_gamma  59.99327
_cell_volume       319.77059
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.83499 0.83499 0.00000 1.00000
  Nd4 Nd 0.16501 0.16501 0.00000 1.00000
  Pu1 Pu 0.66698 0.66698 0.50000 1.00000
  Pu2 Pu 0.33302 0.33302 0.50000 1.00000
  As1 As 0.73994 0.26006 0.74154 1.00000
  As2 As 0.26006 0.73994 0.25846 1.00000
  As3 As 0.08061 0.57885 0.74141 1.00000
  As4 As 0.42115 0.91939 0.74141 1.00000
  As5 As 0.57885 0.08061 0.25859 1.00000
  As6 As 0.91939 0.42115 0.25859 1.00000
Get direct link