Navigation

HEAS Data Platform · Materials Science Database

Np2CuCl8

Alexandria ALEX

Alex-ID: agm005956502 · Space group: C2/m (#12)

Basic Information

Formula
Np2CuCl8
Alex-ID
agm005956502
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.56
ų
Cell a
5.3710
Å
Cell b
7.7069
Å
Cell c
7.7069
Å
α angle
111.54
°
β angle
96.01
°
γ angle
96.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2CuCl8
Np
2.00 · 18.2%
Cu
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-1.8293
eV/atom
Corrected total energy
-60.1950
eV
Raw total energy
-60.1950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
13.4740
Total magnetisation
-6.9844
μB

Additional Information

Prototype ID

AB2C8_1458_spg12

Decomposition

NpCl4 Cu

Computed at

2023-09-25 14:32:52

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: agm005956502).

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 agm005956502
data_agm005956502
_cell_length_a     5.37101
_cell_length_b     7.70691
_cell_length_c     7.70691
_cell_angle_alpha  111.53519
_cell_angle_beta   96.01468
_cell_angle_gamma  96.01467
_cell_volume       291.55609
_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 0.54580 0.67575 0.33049 1.00000
  Np2 Np 0.54580 0.33049 0.67575 1.00000
  Cu1 Cu 0.54442 0.00251 0.00251 1.00000
  Cl1 Cl 0.61760 0.32767 0.05299 1.00000
  Cl2 Cl 0.61760 0.05299 0.32767 1.00000
  Cl3 Cl 0.26565 0.39840 0.39840 1.00000
  Cl4 Cl 0.04557 0.26996 0.73640 1.00000
  Cl5 Cl 0.04557 0.73640 0.26996 1.00000
  Cl6 Cl 0.82571 0.60823 0.60823 1.00000
  Cl7 Cl 0.47309 0.95325 0.67829 1.00000
  Cl8 Cl 0.47309 0.67829 0.95325 1.00000
Get direct link