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Sr2LiSiO4F

Alexandria ALEX

Alex-ID: agm005235276 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Sr2LiSiO4F
Alex-ID
agm005235276
Elements
5
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
235.61
ų
Cell a
5.4721
Å
Cell b
6.6376
Å
Cell c
7.0033
Å
α angle
67.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LiSiO4F
Sr
4.00 · 22.2%
Li
2.00 · 11.1%
Si
2.00 · 11.1%
O
8.00 · 44.4%
F
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-3.3692
eV/atom
Corrected total energy
-124.5844
eV
Raw total energy
-118.9661
eV

Electronic Structure

Indirect band gap
4.8125
eV
Direct band gap
4.8800
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E4_25_spg11

Decomposition

SrLi2SiO4 Sr2SiO4 SrF2

Computed at

2023-05-07 14:39:03.849000

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: agm005235276).

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 agm005235276
data_agm005235276
_cell_length_a     5.47213
_cell_length_b     6.63760
_cell_length_c     7.00333
_cell_angle_alpha  67.85465
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.60868
_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 0.75000 0.16062 0.62383 1.00000
  Sr2 Sr 0.25000 0.36198 0.89943 1.00000
  Sr3 Sr 0.25000 0.83938 0.37617 1.00000
  Sr4 Sr 0.75000 0.63802 0.10057 1.00000
  Li1 Li 0.75000 0.15013 0.11775 1.00000
  Li2 Li 0.25000 0.84987 0.88225 1.00000
  Si1 Si 0.25000 0.34589 0.33539 1.00000
  Si2 Si 0.75000 0.65411 0.66461 1.00000
  O1 O 0.49239 0.22317 0.28974 1.00000
  O2 O 0.75000 0.65920 0.43015 1.00000
  O3 O 0.25000 0.59544 0.15764 1.00000
  O4 O 0.25000 0.34080 0.56985 1.00000
  O5 O 0.75000 0.40456 0.84236 1.00000
  O6 O 0.99239 0.77684 0.71026 1.00000
  O7 O 0.00761 0.22317 0.28974 1.00000
  O8 O 0.50761 0.77684 0.71026 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
  F2 F 0.50000 0.00000 0.00000 1.00000
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