Li2Fe(SO4)2

Alexandria ALEX

Alex-ID: agm005274381 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Li2Fe(SO4)2

Alex-ID

agm005274381

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

321.27

Å³

Cell a

8.2926

Cell b

5.0621

Cell c

9.0116

α angle

58.13

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2Fe(SO4)2

4.00 · 15.4%

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.2352

eV/atom

Corrected total energy

-178.5374

Raw total energy

-159.1809

Electronic Structure

Indirect band gap

4.3559

Direct band gap

4.3610

DOS at Fermi level

0.0000

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

AB2C2D8_36_spg14

Decomposition

Li2Fe(SO4)2

Computed at

2023-05-10 13:55:11.852173

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: agm005274381).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005274381
data_agm005274381
_cell_length_a     8.29257
_cell_length_b     5.06208
_cell_length_c     9.01156
_cell_angle_alpha  58.13476
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.27390
_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 0.13590 0.99065 0.60072 1.00000
  Li2 Li 0.63590 0.00935 0.89928 1.00000
  Li3 Li 0.86410 0.00935 0.39928 1.00000
  Li4 Li 0.36410 0.99065 0.10072 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  S1 S 0.80495 0.66818 0.80135 1.00000
  S2 S 0.30495 0.33182 0.69865 1.00000
  S3 S 0.19505 0.33182 0.19865 1.00000
  S4 S 0.69505 0.66818 0.30135 1.00000
  O1 O 0.91762 0.82301 0.65273 1.00000
  O2 O 0.41762 0.17699 0.84727 1.00000
  O3 O 0.08238 0.17699 0.34727 1.00000
  O4 O 0.58238 0.82301 0.15273 1.00000
  O5 O 0.63818 0.79532 0.74743 1.00000
  O6 O 0.13818 0.20468 0.75257 1.00000
  O7 O 0.36182 0.20468 0.25257 1.00000
  O8 O 0.86182 0.79532 0.24743 1.00000
  O9 O 0.85101 0.72069 0.94385 1.00000
  O10 O 0.35101 0.27931 0.55615 1.00000
  O11 O 0.14899 0.27931 0.05615 1.00000
  O12 O 0.64899 0.72069 0.44385 1.00000
  O13 O 0.80525 0.32499 0.87331 1.00000
  O14 O 0.30525 0.67501 0.62669 1.00000
  O15 O 0.19475 0.67501 0.12669 1.00000
  O16 O 0.69475 0.32499 0.37331 1.00000

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