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SrNbF7

Alexandria ALEX

Alex-ID: agm024225438 · Space group: P2_1/m (#11)

Basic Information

Formula
SrNbF7
Alex-ID
agm024225438
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
248.93
ų
Cell a
7.3285
Å
Cell b
4.9812
Å
Cell c
6.8405
Å
α angle
85.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNbF7
Sr
2.00 · 11.1%
Nb
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.7290
eV/atom
Corrected total energy
-110.5280
eV
Raw total energy
-110.5280
eV

Electronic Structure

Indirect band gap
4.4365
eV
Direct band gap
4.4905
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC7_12_spg11

Decomposition

SrNbF7

Computed at

2024-09-26 04:53:22.676326

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: agm024225438).

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 agm024225438
data_agm024225438
_cell_length_a     7.32852
_cell_length_b     4.98125
_cell_length_c     6.84049
_cell_angle_alpha  85.45160
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.92679
_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 0.25000 0.52802 0.18062 1.00000
  Sr2 Sr 0.75000 0.47198 0.81938 1.00000
  Nb1 Nb 0.25000 0.96866 0.71818 1.00000
  Nb2 Nb 0.75000 0.03134 0.28182 1.00000
  F1 F 0.25000 0.15986 0.45119 1.00000
  F2 F 0.52566 0.82333 0.28130 1.00000
  F3 F 0.75000 0.84014 0.54881 1.00000
  F4 F 0.02566 0.17667 0.71870 1.00000
  F5 F 0.25000 0.67738 0.54423 1.00000
  F6 F 0.07627 0.69286 0.85960 1.00000
  F7 F 0.42373 0.69286 0.85960 1.00000
  F8 F 0.57627 0.30714 0.14040 1.00000
  F9 F 0.97434 0.82333 0.28130 1.00000
  F10 F 0.75000 0.32262 0.45577 1.00000
  F11 F 0.47434 0.17667 0.71870 1.00000
  F12 F 0.75000 0.91762 0.00356 1.00000
  F13 F 0.92373 0.30714 0.14040 1.00000
  F14 F 0.25000 0.08238 0.99644 1.00000
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