Rb7Np6F32
Alexandria ALEXAlex-ID: agm008099742 · Space group: R-3 (#148)
Basic Information
Formula
Rb7Np6F32
Alex-ID
agm008099742
Elements
3
Sites
45
Space group
R-3 (#148)
Crystal system
trigonal
Volume
735.31
ų
Cell a
9.5500
Å
Cell b
9.5500
Å
Cell c
9.5500
Å
α angle
106.49
°
β angle
106.49
°
γ angle
106.49
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb7Np6F32
Rb
7.00 · 15.6%
Np
6.00 · 13.3%
F
32.00 · 71.1%
Energy & Stability
Energy above hull
0.0252
eV/atom
Formation energy
-3.6075
eV/atom
Corrected total energy
-292.2111
eV
Raw total energy
-292.2111
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.5127
Total magnetisation
17.0000
μB
Additional Information
Prototype ID
A6B7C32_0_spg2
Decomposition
RbNpF5 Rb2NpF6 RbNpF6
Computed at
2025-01-20 19:23:52
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: agm008099742).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008099742
data_agm008099742
_cell_length_a 9.55001
_cell_length_b 9.55001
_cell_length_c 9.55001
_cell_angle_alpha 106.48551
_cell_angle_beta 106.48551
_cell_angle_gamma 106.48551
_cell_volume 735.30958
_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 0.21748 0.68162 0.07710 1.00000
Rb2 Rb 0.68162 0.07710 0.21748 1.00000
Rb3 Rb 0.07710 0.21748 0.68162 1.00000
Rb4 Rb 0.78252 0.31838 0.92290 1.00000
Rb5 Rb 0.31838 0.92290 0.78252 1.00000
Rb6 Rb 0.92290 0.78252 0.31838 1.00000
Rb7 Rb 0.00000 0.00000 0.00000 1.00000
Np1 Np 0.85469 0.55154 0.61637 1.00000
Np2 Np 0.55154 0.61637 0.85469 1.00000
Np3 Np 0.61637 0.85469 0.55154 1.00000
Np4 Np 0.14531 0.44846 0.38363 1.00000
Np5 Np 0.44846 0.38363 0.14531 1.00000
Np6 Np 0.38363 0.14531 0.44846 1.00000
F1 F 0.96472 0.44709 0.76625 1.00000
F2 F 0.44709 0.76625 0.96472 1.00000
F3 F 0.76625 0.96472 0.44709 1.00000
F4 F 0.03528 0.55291 0.23375 1.00000
F5 F 0.55291 0.23375 0.03528 1.00000
F6 F 0.23375 0.03528 0.55291 1.00000
F7 F 0.04642 0.75249 0.82277 1.00000
F8 F 0.75249 0.82277 0.04642 1.00000
F9 F 0.82277 0.04642 0.75249 1.00000
F10 F 0.95358 0.24751 0.17723 1.00000
F11 F 0.24751 0.17723 0.95358 1.00000
F12 F 0.17723 0.95358 0.24751 1.00000
F13 F 0.05832 0.64202 0.53413 1.00000
F14 F 0.64202 0.53413 0.05832 1.00000
F15 F 0.53413 0.05832 0.64202 1.00000
F16 F 0.94168 0.35798 0.46587 1.00000
F17 F 0.35798 0.46587 0.94168 1.00000
F18 F 0.46587 0.94168 0.35798 1.00000
F19 F 0.34913 0.69725 0.46363 1.00000
F20 F 0.69725 0.46363 0.34913 1.00000
F21 F 0.46363 0.34913 0.69725 1.00000
F22 F 0.65087 0.30275 0.53637 1.00000
F23 F 0.30275 0.53637 0.65087 1.00000
F24 F 0.53637 0.65087 0.30275 1.00000
F25 F 0.42238 0.15831 0.22558 1.00000
F26 F 0.15831 0.22558 0.42238 1.00000
F27 F 0.22558 0.42238 0.15831 1.00000
F28 F 0.57762 0.84169 0.77442 1.00000
F29 F 0.84169 0.77442 0.57762 1.00000
F30 F 0.77442 0.57762 0.84169 1.00000
F31 F 0.38165 0.38165 0.38165 1.00000
F32 F 0.61835 0.61835 0.61835 1.00000
