Navigation

HEAS Data Platform · Materials Science Database

Np3As4Pd7

Alexandria ALEX

Alex-ID: agm005703546 · Space group: C2/m (#12)

Basic Information

Formula
Np3As4Pd7
Alex-ID
agm005703546
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.80
ų
Cell a
4.1263
Å
Cell b
8.0768
Å
Cell c
8.4958
Å
α angle
71.70
°
β angle
75.95
°
γ angle
75.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3As4Pd7
Np
3.00 · 21.4%
As
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5385
eV/atom
Corrected total energy
-101.3454
eV
Raw total energy
-101.3454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
34.5081
Total magnetisation
-3.7259
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Np3As4Pd7

Computed at

2023-06-29 17:05:59.388325

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: agm005703546).

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 agm005703546
data_agm005703546
_cell_length_a     4.12631
_cell_length_b     8.07684
_cell_length_c     8.49582
_cell_angle_alpha  71.70422
_cell_angle_beta   75.94558
_cell_angle_gamma  75.20028
_cell_volume       255.80033
_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 0.31679 0.18668 0.17974 1.00000
  Np2 Np 0.68321 0.81332 0.82026 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  As1 As 0.65488 0.43449 0.25575 1.00000
  As2 As 0.34512 0.56551 0.74425 1.00000
  As3 As 0.89371 0.88942 0.32315 1.00000
  As4 As 0.10629 0.11058 0.67685 1.00000
  Pd1 Pd 0.31216 0.85882 0.51686 1.00000
  Pd2 Pd 0.48559 0.22455 0.80428 1.00000
  Pd3 Pd 0.83216 0.39856 0.93713 1.00000
  Pd4 Pd 0.68784 0.14118 0.48314 1.00000
  Pd5 Pd 0.16784 0.60144 0.06287 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.51441 0.77545 0.19572 1.00000
Get direct link