Mg5Fe6(S3O5)2

Alexandria ALEX

Alex-ID: agm005285740 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Mg5Fe6(S3O5)2

Alex-ID

agm005285740

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

515.63

Å³

Cell a

5.6461

Cell b

8.8666

Cell c

10.5696

α angle

88.06

β angle

91.57

γ angle

77.33

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg5Fe6(S3O5)2

5.00 · 18.5%

6.00 · 22.2%

10.00 · 37.0%

Energy & Stability

Energy above hull

0.9285

eV/atom

Formation energy

-1.0869

eV/atom

Corrected total energy

-162.4428

Raw total energy

-135.0412

Electronic Structure

Indirect band gap

0.0058

Direct band gap

0.0058

DOS at Fermi level

3.0733

Total magnetisation

33.8965

μB

Additional Information

Prototype ID

A5B6C6D10_0_spg1

Decomposition

MgO MgSO4 MgFe2O3 FeS2

Computed at

2023-05-11 05:51:30.644589

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: agm005285740).

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 agm005285740
data_agm005285740
_cell_length_a     5.64613
_cell_length_b     8.86664
_cell_length_c     10.56960
_cell_angle_alpha  88.06326
_cell_angle_beta   91.57175
_cell_angle_gamma  77.32857
_cell_volume       515.62516
_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
  Mg1 Mg 0.42844 0.40807 0.09425 1.00000
  Mg2 Mg 0.82740 0.60764 0.10133 1.00000
  Mg3 Mg 0.02853 0.20779 0.09439 1.00000
  Mg4 Mg 0.22676 0.80751 0.10618 1.00000
  Mg5 Mg 0.62771 0.00766 0.10117 1.00000
  Fe1 Fe 0.83212 0.94066 0.57898 1.00000
  Fe2 Fe 0.33431 0.93901 0.61266 1.00000
  Fe3 Fe 0.16543 0.27398 0.57947 1.00000
  Fe4 Fe 0.66747 0.27223 0.61300 1.00000
  Fe5 Fe 0.00111 0.60560 0.61280 1.00000
  Fe6 Fe 0.49912 0.60728 0.57910 1.00000
  S1 S 0.68271 0.77199 0.72308 1.00000
  S2 S 0.83205 0.45097 0.46884 1.00000
  S3 S 0.49847 0.11796 0.46869 1.00000
  S4 S 0.16525 0.78457 0.46856 1.00000
  S5 S 0.01612 0.10515 0.72347 1.00000
  S6 S 0.34954 0.43862 0.72351 1.00000
  O1 O 0.87061 0.82352 0.17869 1.00000
  O2 O 0.07536 0.42217 0.17089 1.00000
  O3 O 0.78363 0.39348 0.02111 1.00000
  O4 O 0.38461 0.19011 0.02186 1.00000
  O5 O 0.47340 0.62079 0.17614 1.00000
  O6 O 0.27157 0.02647 0.17514 1.00000
  O7 O 0.98251 0.98889 0.02681 1.00000
  O8 O 0.57976 0.79157 0.02944 1.00000
  O9 O 0.18079 0.59465 0.02600 1.00000
  O10 O 0.67421 0.22564 0.17044 1.00000

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