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La2Np3Cu7

Alexandria ALEX

Alex-ID: agm101696702 · Space group: R-3m (#166)

Basic Information

Formula
La2Np3Cu7
Alex-ID
agm101696702
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
231.18
ų
Cell a
9.5909
Å
Cell b
9.5909
Å
Cell c
9.5909
Å
α angle
32.87
°
β angle
32.87
°
γ angle
32.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Np3Cu7
La
2.00 · 16.7%
Np
3.00 · 25.0%
Cu
7.00 · 58.3%

Energy & Stability

Energy above hull
0.4569
eV/atom
Formation energy
0.3622
eV/atom
Corrected total energy
-73.4497
eV
Raw total energy
-73.4497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
28.4851
Total magnetisation
14.3033
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

LaCu5 LaCu2 Np

Computed at

2025-05-16 04:12:01

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: agm101696702).

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 agm101696702
data_agm101696702
_cell_length_a     9.59087
_cell_length_b     9.59087
_cell_length_c     9.59087
_cell_angle_alpha  32.86769
_cell_angle_beta   32.86769
_cell_angle_gamma  32.86769
_cell_volume       231.17968
_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
  La1 La 0.66751 0.66751 0.66751 1.00000
  La2 La 0.33249 0.33249 0.33249 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.85722 0.85722 0.85722 1.00000
  Np3 Np 0.14278 0.14278 0.14278 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.40256 0.40256 0.90979 1.00000
  Cu3 Cu 0.90979 0.40256 0.40256 1.00000
  Cu4 Cu 0.40256 0.90979 0.40256 1.00000
  Cu5 Cu 0.59744 0.59744 0.09021 1.00000
  Cu6 Cu 0.59744 0.09021 0.59744 1.00000
  Cu7 Cu 0.09021 0.59744 0.59744 1.00000
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