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LiMgSO4F

Alexandria ALEX

Alex-ID: agm005233362 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiMgSO4F
Alex-ID
agm005233362
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
183.71
ų
Cell a
5.2331
Å
Cell b
5.4657
Å
Cell c
7.2469
Å
α angle
107.34
°
β angle
107.65
°
γ angle
96.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMgSO4F
Li
2.00 · 12.5%
Mg
2.00 · 12.5%
S
2.00 · 12.5%
O
8.00 · 50.0%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-2.7174
eV/atom
Corrected total energy
-101.2566
eV
Raw total energy
-94.3114
eV

Electronic Structure

Indirect band gap
5.9980
eV
Direct band gap
6.0131
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCDE4_4_spg2

Decomposition

Li2Mg2(SO4)3 Li2SO4 MgF2

Computed at

2023-05-07 05:21:36.030836

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: agm005233362).

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 agm005233362
data_agm005233362
_cell_length_a     5.23310
_cell_length_b     5.46567
_cell_length_c     7.24688
_cell_angle_alpha  107.33561
_cell_angle_beta   107.64671
_cell_angle_gamma  96.57813
_cell_volume       183.70693
_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
  Li1 Li 0.74098 0.37802 0.21980 1.00000
  Li2 Li 0.25645 0.61991 0.77085 1.00000
  Mg1 Mg 0.99859 0.99874 0.49546 1.00000
  Mg2 Mg 0.99852 0.99871 0.99551 1.00000
  S1 S 0.66828 0.36623 0.75176 1.00000
  S2 S 0.32902 0.63119 0.23877 1.00000
  O1 O 0.87156 0.33685 0.64459 1.00000
  O2 O 0.12593 0.66078 0.34606 1.00000
  O3 O 0.68009 0.65034 0.85377 1.00000
  O4 O 0.31694 0.34705 0.13671 1.00000
  O5 O 0.73143 0.23823 0.91049 1.00000
  O6 O 0.26596 0.75926 0.08008 1.00000
  O7 O 0.38341 0.25195 0.60254 1.00000
  O8 O 0.61398 0.74524 0.38784 1.00000
  F1 F 0.89855 0.08998 0.24426 1.00000
  F2 F 0.09831 0.90752 0.74651 1.00000
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