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SrNpF6

Alexandria ALEX

Alex-ID: agm075852269 · Space group: P2_1/m (#11)

Basic Information

Formula
SrNpF6
Alex-ID
agm075852269
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
302.42
ų
Cell a
5.8570
Å
Cell b
6.6893
Å
Cell c
7.9329
Å
α angle
90.00
°
β angle
103.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNpF6
Sr
2.00 · 12.5%
Np
2.00 · 12.5%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-3.9775
eV/atom
Corrected total energy
-109.9476
eV
Raw total energy
-109.9476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
23.3470
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC6_1564_spg11

Decomposition

SrNpF6

Computed at

2025-01-09 12:12:31

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: agm075852269).

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 agm075852269
data_agm075852269
_cell_length_a     5.85703
_cell_length_b     6.68933
_cell_length_c     7.93292
_cell_angle_alpha  90.00000
_cell_angle_beta   103.33959
_cell_angle_gamma  90.00000
_cell_volume       302.42278
_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
  Sr1 Sr 0.16943 0.25000 0.17189 1.00000
  Sr2 Sr 0.83057 0.75000 0.82811 1.00000
  Np1 Np 0.67926 0.75000 0.25914 1.00000
  Np2 Np 0.32074 0.25000 0.74086 1.00000
  F1 F 0.90555 0.95688 0.15077 1.00000
  F2 F 0.44808 0.51480 0.30240 1.00000
  F3 F 0.44808 0.98520 0.30240 1.00000
  F4 F 0.90555 0.54312 0.15077 1.00000
  F5 F 0.55192 0.48520 0.69760 1.00000
  F6 F 0.09445 0.04312 0.84923 1.00000
  F7 F 0.09445 0.45688 0.84923 1.00000
  F8 F 0.55192 0.01480 0.69760 1.00000
  F9 F 0.11964 0.25000 0.47514 1.00000
  F10 F 0.49943 0.25000 0.00957 1.00000
  F11 F 0.50057 0.75000 0.99043 1.00000
  F12 F 0.88036 0.75000 0.52486 1.00000
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