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SrCr2F8

Alexandria ALEX

Alex-ID: agm005998249 · Space group: C2/m (#12)

Basic Information

Formula
SrCr2F8
Alex-ID
agm005998249
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.97
ų
Cell a
4.0792
Å
Cell b
6.4660
Å
Cell c
7.6169
Å
α angle
126.21
°
β angle
89.88
°
γ angle
91.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCr2F8
Sr
1.00 · 9.1%
F
8.00 · 72.7%
Cr
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1266
eV/atom
Formation energy
-3.2547
eV/atom
Corrected total energy
-68.1028
eV
Raw total energy
-64.0768
eV

Electronic Structure

Indirect band gap
2.0433
eV
Direct band gap
2.0776
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C8_545_spg12

Decomposition

SrCrF5 CrF3

Computed at

2023-10-15 13:30:19.513429

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: agm005998249).

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 agm005998249
data_agm005998249
_cell_length_a     4.07915
_cell_length_b     6.46596
_cell_length_c     7.61693
_cell_angle_alpha  126.21087
_cell_angle_beta   89.88097
_cell_angle_gamma  91.86361
_cell_volume       161.97460
_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 0.00000 0.00000 0.99999 1.00000
  F1 F 0.24193 0.83334 0.41668 1.00000
  F2 F 0.75807 0.16666 0.58328 1.00000
  F3 F 0.74209 0.78513 0.14503 1.00000
  F4 F 0.25982 0.21292 0.35889 1.00000
  F5 F 0.27487 0.59474 0.79710 1.00000
  F6 F 0.25791 0.21488 0.85496 1.00000
  F7 F 0.74018 0.78707 0.64110 1.00000
  F8 F 0.72513 0.40526 0.20290 1.00000
  Cr1 Cr 0.26165 0.23798 0.61899 1.00000
  Cr2 Cr 0.73835 0.76202 0.38098 1.00000
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