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RbNpCl4

Alexandria ALEX

Alex-ID: agm003736367 · Space group: C2/c (#15)

Basic Information

Formula
RbNpCl4
Alex-ID
agm003736367
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
389.58
ų
Cell a
6.7029
Å
Cell b
8.4786
Å
Cell c
8.5033
Å
α angle
114.19
°
β angle
106.37
°
γ angle
103.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNpCl4
Rb
2.00 · 16.7%
Np
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-2.1845
eV/atom
Corrected total energy
-64.0610
eV
Raw total energy
-64.0610
eV

Electronic Structure

Indirect band gap
0.0678
eV
Direct band gap
0.0752
eV
DOS at Fermi level
13.4779
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Rb2NpCl5 NpCl3

Computed at

2022-04-18 09:48:00.652729

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: agm003736367).

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 agm003736367
data_agm003736367
_cell_length_a     6.70291
_cell_length_b     8.47862
_cell_length_c     8.50334
_cell_angle_alpha  114.18674
_cell_angle_beta   106.36561
_cell_angle_gamma  103.02590
_cell_volume       389.58500
_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
  Rb1 Rb 0.38920 0.63920 0.27840 1.00000
  Rb2 Rb 0.61080 0.36080 0.72160 1.00000
  Np1 Np 0.23492 0.98492 0.96985 1.00000
  Np2 Np 0.76508 0.01508 0.03015 1.00000
  Cl1 Cl 0.01263 0.20582 0.88637 1.00000
  Cl2 Cl 0.80479 0.74776 0.69264 1.00000
  Cl3 Cl 0.37374 0.68055 0.88637 1.00000
  Cl4 Cl 0.38785 0.94489 0.69264 1.00000
  Cl5 Cl 0.61215 0.05511 0.30736 1.00000
  Cl6 Cl 0.62626 0.31945 0.11363 1.00000
  Cl7 Cl 0.19521 0.25224 0.30736 1.00000
  Cl8 Cl 0.98737 0.79418 0.11363 1.00000
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