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Sr4O3F2

Alexandria ALEX

Alex-ID: agm005687946 · Space group: C2/m (#12)

Basic Information

Formula
Sr4O3F2
Alex-ID
agm005687946
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.13
ų
Cell a
3.6481
Å
Cell b
6.4431
Å
Cell c
8.0388
Å
α angle
79.62
°
β angle
76.89
°
γ angle
73.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4O3F2
Sr
4.00 · 44.4%
O
3.00 · 33.3%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-3.4094
eV/atom
Corrected total energy
-55.1580
eV
Raw total energy
-53.0511
eV

Electronic Structure

Indirect band gap
3.3717
eV
Direct band gap
3.3745
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0075
μB

Additional Information

Prototype ID

A2B3C4_992_spg12

Decomposition

SrO SrF2

Computed at

2023-06-27 19:45:19.470552

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: agm005687946).

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 agm005687946
data_agm005687946
_cell_length_a     3.64812
_cell_length_b     6.44306
_cell_length_c     8.03883
_cell_angle_alpha  79.61673
_cell_angle_beta   76.88502
_cell_angle_gamma  73.55445
_cell_volume       175.12988
_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 0.76829 0.16814 0.29529 1.00000
  Sr2 Sr 0.23171 0.83186 0.70471 1.00000
  Sr3 Sr 0.40807 0.29353 0.89032 1.00000
  Sr4 Sr 0.59193 0.70647 0.10968 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.20213 0.41299 0.18275 1.00000
  O3 O 0.79787 0.58701 0.81725 1.00000
  F1 F 0.63469 0.11085 0.61978 1.00000
  F2 F 0.36531 0.88915 0.38022 1.00000
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