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Np3(As2Pd)2

Alexandria ALEX

Alex-ID: agm005648094 · Space group: C2/m (#12)

Basic Information

Formula
Np3(As2Pd)2
Alex-ID
agm005648094
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.51
ų
Cell a
4.0795
Å
Cell b
6.8089
Å
Cell c
7.5804
Å
α angle
111.52
°
β angle
105.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(As2Pd)2
Np
3.00 · 33.3%
As
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.5815
eV/atom
Corrected total energy
-73.0394
eV
Raw total energy
-73.0394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
25.8970
Total magnetisation
10.9939
μB

Additional Information

Prototype ID

A2B3C4_37_spg12

Decomposition

NpAs2Pd Np3(AsPd)4 NpAs

Computed at

2023-06-26 17:51:44.824524

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: agm005648094).

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 agm005648094
data_agm005648094
_cell_length_a     4.07946
_cell_length_b     6.80886
_cell_length_c     7.58044
_cell_angle_alpha  111.51918
_cell_angle_beta   105.60819
_cell_angle_gamma  90.00057
_cell_volume       187.50958
_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
  Np1 Np 0.13417 0.58728 0.26835 1.00000
  Np2 Np 0.86583 0.41272 0.73165 1.00000
  Np3 Np 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50512 0.70568 0.01021 1.00000
  As2 As 0.20957 0.24655 0.41913 1.00000
  As3 As 0.49488 0.29432 0.98979 1.00000
  As4 As 0.79043 0.75345 0.58087 1.00000
  Pd1 Pd 0.67946 0.99158 0.35895 1.00000
  Pd2 Pd 0.32054 0.00842 0.64105 1.00000
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