FeH7SO8

Alexandria ALEX

Alex-ID: agm005239142 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

FeH7SO8

Alex-ID

agm005239142

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

689.39

Å³

Cell a

6.6431

Cell b

8.9303

Cell c

11.7660

α angle

96.69

β angle

95.91

γ angle

90.65

Composition

Element Composition (atomic fraction)

Composition Info

Formula

FeH7SO8

4.00 · 5.9%

28.00 · 41.2%

4.00 · 5.9%

32.00 · 47.1%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.6146

eV/atom

Corrected total energy

-409.5294

Raw total energy

-373.4703

Electronic Structure

Indirect band gap

2.2782

Direct band gap

2.2802

DOS at Fermi level

0.0000

Total magnetisation

19.9689

μB

Additional Information

Prototype ID

ABC7D8_8_spg2

Decomposition

FeH7SO8

Computed at

2024-10-18 16:06:58

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: agm005239142).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005239142
data_agm005239142
_cell_length_a     6.64310
_cell_length_b     8.93034
_cell_length_c     11.76602
_cell_angle_alpha  96.68914
_cell_angle_beta   95.90978
_cell_angle_gamma  90.64620
_cell_volume       689.39360
_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
  Fe1 Fe 0.36097 0.09712 0.06292 1.00000
  Fe2 Fe 0.63903 0.90288 0.93708 1.00000
  Fe3 Fe 0.27555 0.07605 0.75674 1.00000
  Fe4 Fe 0.72445 0.92395 0.24326 1.00000
  H1 H 0.65949 0.40675 0.30284 1.00000
  H2 H 0.34051 0.59325 0.69716 1.00000
  H3 H 0.16133 0.12811 0.53796 1.00000
  H4 H 0.83867 0.87189 0.46204 1.00000
  H5 H 0.60746 0.63451 0.24729 1.00000
  H6 H 0.39254 0.36549 0.75271 1.00000
  H7 H 0.17986 0.38118 0.22527 1.00000
  H8 H 0.82014 0.61882 0.77473 1.00000
  H9 H 0.12062 0.52277 0.16105 1.00000
  H10 H 0.87938 0.47723 0.83895 1.00000
  H11 H 0.02625 0.82425 0.38772 1.00000
  H12 H 0.97375 0.17575 0.61228 1.00000
  H13 H 0.30290 0.70189 0.45731 1.00000
  H14 H 0.69710 0.29811 0.54269 1.00000
  H15 H 0.15958 0.54148 0.76524 1.00000
  H16 H 0.84042 0.45852 0.23476 1.00000
  H17 H 0.56241 0.36092 0.11867 1.00000
  H18 H 0.43759 0.63908 0.88133 1.00000
  H19 H 0.56639 0.25668 0.70054 1.00000
  H20 H 0.43361 0.74332 0.29946 1.00000
  H21 H 0.02861 0.12801 0.31112 1.00000
  H22 H 0.97139 0.87199 0.68888 1.00000
  H23 H 0.95246 0.13876 0.17849 1.00000
  H24 H 0.04754 0.86124 0.82151 1.00000
  H25 H 0.40967 0.68697 0.01205 1.00000
  H26 H 0.59033 0.31303 0.98795 1.00000
  H27 H 0.18768 0.61636 0.33927 1.00000
  H28 H 0.81232 0.38364 0.66073 1.00000
  S1 S 0.42152 0.17800 0.34959 1.00000
  S2 S 0.57848 0.82200 0.65041 1.00000
  S3 S 0.05406 0.79000 0.07403 1.00000
  S4 S 0.94594 0.21000 0.92597 1.00000
  O1 O 0.06956 0.18391 0.03637 1.00000
  O2 O 0.93044 0.81609 0.96363 1.00000
  O3 O 0.45206 0.26169 0.75018 1.00000
  O4 O 0.54794 0.73831 0.24982 1.00000
  O5 O 0.69041 0.46107 0.23749 1.00000
  O6 O 0.30959 0.53893 0.76251 1.00000
  O7 O 0.08552 0.22199 0.83515 1.00000
  O8 O 0.91448 0.77801 0.16485 1.00000
  O9 O 0.09768 0.11234 0.60850 1.00000
  O10 O 0.90232 0.88766 0.39150 1.00000
  O11 O 0.53020 0.03173 0.34446 1.00000
  O12 O 0.46980 0.96827 0.65554 1.00000
  O13 O 0.16293 0.64818 0.05727 1.00000
  O14 O 0.83707 0.35182 0.94273 1.00000
  O15 O 0.23543 0.71673 0.38032 1.00000
  O16 O 0.76457 0.28327 0.61968 1.00000
  O17 O 0.23817 0.16415 0.40899 1.00000
  O18 O 0.76183 0.83585 0.59101 1.00000
  O19 O 0.55680 0.30333 0.40553 1.00000
  O20 O 0.44320 0.69667 0.59447 1.00000
  O21 O 0.49362 0.30443 0.04572 1.00000
  O22 O 0.50638 0.69557 0.95428 1.00000
  O23 O 0.38968 0.01615 0.90391 1.00000
  O24 O 0.61032 0.98385 0.09609 1.00000
  O25 O 0.19712 0.91916 0.11209 1.00000
  O26 O 0.80288 0.08084 0.88791 1.00000
  O27 O 0.90790 0.11725 0.25231 1.00000
  O28 O 0.09210 0.88275 0.74769 1.00000
  O29 O 0.10062 0.47382 0.23085 1.00000
  O30 O 0.89938 0.52618 0.76915 1.00000
  O31 O 0.35214 0.20950 0.22807 1.00000
  O32 O 0.64786 0.79050 0.77193 1.00000

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