Navigation

HEAS Data Platform · Materials Science Database

Np3(Ga2Cu)2

Alexandria ALEX

Alex-ID: agm005659218 · Space group: C2/m (#12)

Basic Information

Formula
Np3(Ga2Cu)2
Alex-ID
agm005659218
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.54
ų
Cell a
4.1754
Å
Cell b
5.6208
Å
Cell c
7.6600
Å
α angle
86.44
°
β angle
90.00
°
γ angle
111.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(Ga2Cu)2
Np
3.00 · 33.3%
Ga
4.00 · 44.4%
Cu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.0239
eV/atom
Corrected total energy
-59.4747
eV
Raw total energy
-59.4747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
17.2282
Total magnetisation
11.6419
μB

Additional Information

Prototype ID

A2B3C4_564_spg12

Decomposition

Np2Ga Np2Ga3Cu Cu

Computed at

2023-06-26 23:03:27.684434

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: agm005659218).

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 agm005659218
data_agm005659218
_cell_length_a     4.17543
_cell_length_b     5.62081
_cell_length_c     7.66003
_cell_angle_alpha  86.43655
_cell_angle_beta   90.00002
_cell_angle_gamma  111.80361
_cell_volume       166.54035
_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 0.58407 0.16814 0.75184 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Np3 Np 0.41593 0.83186 0.24816 1.00000
  Ga1 Ga 0.70698 0.41395 0.09900 1.00000
  Ga2 Ga 0.29302 0.58605 0.90100 1.00000
  Ga3 Ga 0.90100 0.80200 0.61615 1.00000
  Ga4 Ga 0.09900 0.19800 0.38385 1.00000
  Cu1 Cu 0.72531 0.45063 0.41086 1.00000
  Cu2 Cu 0.27469 0.54937 0.58914 1.00000
Get direct link