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Rb3NpF7

Alexandria ALEX

Alex-ID: agm012857641 · Space group: Cm (#8)

Basic Information

Formula
Rb3NpF7
Alex-ID
agm012857641
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
239.47
ų
Cell a
6.4894
Å
Cell b
6.4894
Å
Cell c
7.1938
Å
α angle
63.68
°
β angle
116.32
°
γ angle
93.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3NpF7
Rb
3.00 · 27.3%
Np
1.00 · 9.1%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-3.4249
eV/atom
Corrected total energy
-63.4607
eV
Raw total energy
-63.4607
eV

Electronic Structure

Indirect band gap
0.1729
eV
Direct band gap
0.1737
eV
DOS at Fermi level
5.3793
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB3C7_7_spg8

Decomposition

Rb3NpF7

Computed at

2025-02-02 02:04:15

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: agm012857641).

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 agm012857641
data_agm012857641
_cell_length_a     6.48943
_cell_length_b     6.48943
_cell_length_c     7.19384
_cell_angle_alpha  63.68080
_cell_angle_beta   116.31920
_cell_angle_gamma  93.02512
_cell_volume       239.46723
_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 0.23298 0.23446 0.51165 1.00000
  Rb2 Rb 0.50109 0.49891 0.06442 1.00000
  Rb3 Rb 0.76554 0.76702 0.51165 1.00000
  Np1 Np 0.95796 0.04204 0.96589 1.00000
  F1 F 0.13026 0.86974 0.85347 1.00000
  F2 F 0.11959 0.34308 0.80611 1.00000
  F3 F 0.29923 0.02026 0.25312 1.00000
  F4 F 0.65692 0.88041 0.80611 1.00000
  F5 F 0.66654 0.33346 0.60383 1.00000
  F6 F 0.97974 0.70077 0.25312 1.00000
  F7 F 0.81535 0.18465 0.12095 1.00000
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