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SrCrF5

Alexandria ALEX

Alex-ID: agm005754496 · Space group: C2/c (#15)

Basic Information

Formula
SrCrF5
Alex-ID
agm005754496
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
229.39
ų
Cell a
5.8138
Å
Cell b
5.8138
Å
Cell c
8.0447
Å
α angle
95.98
°
β angle
113.09
°
γ angle
108.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCrF5
Sr
2.00 · 14.3%
Cr
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.5764
eV/atom
Corrected total energy
-86.9014
eV
Raw total energy
-82.8754
eV

Electronic Structure

Indirect band gap
2.7630
eV
Direct band gap
2.7802
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC5_459_spg15

Decomposition

SrCrF5

Computed at

2023-07-14 02:51:32.450973

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: agm005754496).

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 agm005754496
data_agm005754496
_cell_length_a     5.81383
_cell_length_b     5.81383
_cell_length_c     8.04471
_cell_angle_alpha  95.97628
_cell_angle_beta   113.09483
_cell_angle_gamma  108.24988
_cell_volume       229.38591
_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 0.70540 0.45540 0.25000 1.00000
  Sr2 Sr 0.29460 0.54460 0.75000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  F1 F 0.87187 0.20287 0.11356 1.00000
  F2 F 0.17795 0.72793 0.47331 1.00000
  F3 F 0.41069 0.24169 0.61356 1.00000
  F4 F 0.31413 0.06413 0.25000 1.00000
  F5 F 0.75462 0.70464 0.02669 1.00000
  F6 F 0.24538 0.29536 0.97331 1.00000
  F7 F 0.68587 0.93587 0.75000 1.00000
  F8 F 0.58931 0.75831 0.38644 1.00000
  F9 F 0.82205 0.27207 0.52669 1.00000
  F10 F 0.12813 0.79713 0.88644 1.00000
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