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Rb2NpF7

Alexandria ALEX

Alex-ID: agm005846121 · Space group: C2/c (#15)

Basic Information

Formula
Rb2NpF7
Alex-ID
agm005846121
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
345.85
ų
Cell a
7.0630
Å
Cell b
8.0850
Å
Cell c
7.9238
Å
α angle
63.38
°
β angle
63.53
°
γ angle
64.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NpF7
Rb
4.00 · 20.0%
Np
2.00 · 10.0%
F
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-3.4547
eV/atom
Corrected total energy
-118.7341
eV
Raw total energy
-118.7341
eV

Electronic Structure

Indirect band gap
0.1407
eV
Direct band gap
0.1547
eV
DOS at Fermi level
13.7510
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C7_11_spg15

Decomposition

Rb3NpF8 RbNpF6

Computed at

2023-07-26 01:14:46.256708

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: agm005846121).

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 agm005846121
data_agm005846121
_cell_length_a     7.06299
_cell_length_b     8.08498
_cell_length_c     7.92376
_cell_angle_alpha  63.37639
_cell_angle_beta   63.53286
_cell_angle_gamma  64.10030
_cell_volume       345.85352
_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 0.65977 0.88943 0.76627 1.00000
  Rb2 Rb 0.68453 0.38943 0.26627 1.00000
  Rb3 Rb 0.31547 0.61057 0.73373 1.00000
  Rb4 Rb 0.34023 0.11057 0.23373 1.00000
  Np1 Np 0.96220 0.25000 0.75000 1.00000
  Np2 Np 0.03780 0.75000 0.25000 1.00000
  F1 F 0.71193 0.48854 0.84849 1.00000
  F2 F 0.95103 0.98854 0.34849 1.00000
  F3 F 0.20326 0.90766 0.94432 1.00000
  F4 F 0.31029 0.20603 0.57498 1.00000
  F5 F 0.64853 0.25000 0.75000 1.00000
  F6 F 0.94475 0.40766 0.44432 1.00000
  F7 F 0.09129 0.29397 0.92502 1.00000
  F8 F 0.90871 0.70603 0.07498 1.00000
  F9 F 0.05525 0.59234 0.55568 1.00000
  F10 F 0.35147 0.75000 0.25000 1.00000
  F11 F 0.68971 0.79397 0.42502 1.00000
  F12 F 0.79674 0.09234 0.05568 1.00000
  F13 F 0.04897 0.01146 0.65151 1.00000
  F14 F 0.28807 0.51146 0.15151 1.00000
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