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NaNp(CuCl4)2

Alexandria ALEX

Alex-ID: agm004882741 · Space group: P-1 (#2)

Basic Information

Formula
NaNp(CuCl4)2
Alex-ID
agm004882741
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
341.88
ų
Cell a
6.4704
Å
Cell b
6.7931
Å
Cell c
8.3406
Å
α angle
71.64
°
β angle
90.43
°
γ angle
100.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNp(CuCl4)2
Na
1.00 · 8.3%
Np
1.00 · 8.3%
Cu
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-1.5797
eV/atom
Corrected total energy
-51.5675
eV
Raw total energy
-51.5675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
13.0360
Total magnetisation
1.9552
μB

Additional Information

Prototype ID

ABC2D8_290_spg2

Decomposition

Np(CuCl3)2 NaNpCl6 Na2NpCl6 Cu3Cl4

Computed at

2023-01-09 01:57:12.937583

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: agm004882741).

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 agm004882741
data_agm004882741
_cell_length_a     6.47036
_cell_length_b     6.79308
_cell_length_c     8.34061
_cell_angle_alpha  71.63682
_cell_angle_beta   90.42956
_cell_angle_gamma  100.28384
_cell_volume       341.87652
_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
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.53908 0.36584 0.67107 1.00000
  Cu2 Cu 0.46092 0.63416 0.32893 1.00000
  Cl1 Cl 0.14598 0.77104 0.27875 1.00000
  Cl2 Cl 0.64008 0.74368 0.07196 1.00000
  Cl3 Cl 0.88439 0.21530 0.17137 1.00000
  Cl4 Cl 0.85402 0.22896 0.72125 1.00000
  Cl5 Cl 0.35992 0.25632 0.92804 1.00000
  Cl6 Cl 0.11561 0.78470 0.82863 1.00000
  Cl7 Cl 0.60785 0.72714 0.55248 1.00000
  Cl8 Cl 0.39215 0.27286 0.44752 1.00000
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