Navigation

HEAS Data Platform · Materials Science Database

Np3(CuAs2)2

Alexandria ALEX

Alex-ID: agm005643692 · Space group: C2/m (#12)

Basic Information

Formula
Np3(CuAs2)2
Alex-ID
agm005643692
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.05
ų
Cell a
3.9639
Å
Cell b
6.8548
Å
Cell c
7.4321
Å
α angle
74.13
°
β angle
74.53
°
γ angle
73.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(CuAs2)2
Np
3.00 · 33.3%
Cu
2.00 · 22.2%
As
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.4652
eV/atom
Corrected total energy
-69.9273
eV
Raw total energy
-69.9273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
22.3200
Total magnetisation
10.9774
μB

Additional Information

Prototype ID

A2B3C4_311_spg12

Decomposition

NpCuAs2 Cu NpAs

Computed at

2023-06-26 23:06:37.479139

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: agm005643692).

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 agm005643692
data_agm005643692
_cell_length_a     3.96393
_cell_length_b     6.85475
_cell_length_c     7.43210
_cell_angle_alpha  74.12738
_cell_angle_beta   74.53342
_cell_angle_gamma  73.19367
_cell_volume       182.04701
_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 0.37586 0.54561 0.70267 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Np3 Np 0.62414 0.45439 0.29733 1.00000
  Cu1 Cu 0.31400 0.99620 0.37581 1.00000
  Cu2 Cu 0.68600 0.00380 0.62419 1.00000
  As1 As 0.31890 0.27473 0.08748 1.00000
  As2 As 0.68110 0.72527 0.91252 1.00000
  As3 As 0.07645 0.23726 0.60985 1.00000
  As4 As 0.92355 0.76274 0.39015 1.00000
Get direct link