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SrSbF7

Alexandria ALEX

Alex-ID: agm024244187 · Space group: P2_1/c (#14)

Basic Information

Formula
SrSbF7
Alex-ID
agm024244187
Elements
3
Sites
36
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
680.19
ų
Cell a
4.8615
Å
Cell b
12.0131
Å
Cell c
11.6955
Å
α angle
90.00
°
β angle
95.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSbF7
Sr
4.00 · 11.1%
Sb
4.00 · 11.1%
F
28.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2421
eV/atom
Corrected total energy
-179.7392
eV
Raw total energy
-179.7392
eV

Electronic Structure

Indirect band gap
3.6002
eV
Direct band gap
3.6002
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2547
μB

Additional Information

Prototype ID

ABC7_276_spg14

Decomposition

SrSbF7

Computed at

2025-03-13 06:36:40.464401

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: agm024244187).

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 agm024244187
data_agm024244187
_cell_length_a     4.86152
_cell_length_b     12.01308
_cell_length_c     11.69553
_cell_angle_alpha  90.00000
_cell_angle_beta   95.23440
_cell_angle_gamma  90.00000
_cell_volume       680.19214
_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 0.74137 0.39685 0.92483 1.00000
  Sr2 Sr 0.25863 0.89685 0.57517 1.00000
  Sr3 Sr 0.25863 0.60315 0.07517 1.00000
  Sr4 Sr 0.74137 0.10315 0.42483 1.00000
  Sb1 Sb 0.70519 0.76933 0.29885 1.00000
  Sb2 Sb 0.29481 0.23067 0.70115 1.00000
  Sb3 Sb 0.70519 0.73067 0.79885 1.00000
  Sb4 Sb 0.29481 0.26933 0.20115 1.00000
  F1 F 0.08727 0.26095 0.55764 1.00000
  F2 F 0.55205 0.87820 0.78930 1.00000
  F3 F 0.50460 0.79418 0.15135 1.00000
  F4 F 0.49540 0.20582 0.84865 1.00000
  F5 F 0.98878 0.28043 0.78033 1.00000
  F6 F 0.40268 0.68012 0.88014 1.00000
  F7 F 0.83387 0.92067 0.29856 1.00000
  F8 F 0.01122 0.78043 0.71967 1.00000
  F9 F 0.55205 0.62180 0.28930 1.00000
  F10 F 0.49540 0.29418 0.34865 1.00000
  F11 F 0.08727 0.23905 0.05764 1.00000
  F12 F 0.91273 0.73905 0.44236 1.00000
  F13 F 0.16613 0.42067 0.20144 1.00000
  F14 F 0.75678 0.94581 0.55037 1.00000
  F15 F 0.01122 0.71957 0.21967 1.00000
  F16 F 0.98878 0.21957 0.28033 1.00000
  F17 F 0.16613 0.07933 0.70144 1.00000
  F18 F 0.91273 0.76095 0.94236 1.00000
  F19 F 0.24322 0.44581 0.94963 1.00000
  F20 F 0.44795 0.12180 0.21070 1.00000
  F21 F 0.24322 0.05419 0.44963 1.00000
  F22 F 0.83387 0.57933 0.79856 1.00000
  F23 F 0.75678 0.55419 0.05037 1.00000
  F24 F 0.59732 0.18012 0.61986 1.00000
  F25 F 0.59732 0.31988 0.11986 1.00000
  F26 F 0.40268 0.81988 0.38014 1.00000
  F27 F 0.44795 0.37820 0.71070 1.00000
  F28 F 0.50460 0.70582 0.65135 1.00000
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