FeH8S2NO10

Alexandria ALEX

Alex-ID: agm005223083 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

FeH8S2NO10

Alex-ID

agm005223083

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

223.57

Å³

Cell a

4.6171

Cell b

5.6977

Cell c

8.8875

α angle

100.25

β angle

97.61

γ angle

99.72

Composition

Element Composition (atomic fraction)

Composition Info

Formula

FeH8S2NO10

1.00 · 4.5%

8.00 · 36.4%

2.00 · 9.1%

1.00 · 4.5%

10.00 · 45.5%

Energy & Stability

Energy above hull

0.0177

eV/atom

Formation energy

-1.5644

eV/atom

Corrected total energy

-134.5873

Raw total energy

-123.5044

Electronic Structure

Indirect band gap

2.2387

Direct band gap

2.2524

DOS at Fermi level

0.0000

Total magnetisation

4.8787

μB

Additional Information

Prototype ID

ABC2D8E10_14_spg1

Decomposition

H10SO8 H13S2N3O8 FeH2SO5 FeH4S2NO8 N2

Computed at

2023-05-08 23:12:57.298318

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: agm005223083).

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 agm005223083
data_agm005223083
_cell_length_a     4.61709
_cell_length_b     5.69771
_cell_length_c     8.88749
_cell_angle_alpha  100.25419
_cell_angle_beta   97.60725
_cell_angle_gamma  99.71520
_cell_volume       223.56556
_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 0.99599 0.99720 0.00019 1.00000
  H1 H 0.96962 0.35013 0.83482 1.00000
  H2 H 0.01601 0.64457 0.16696 1.00000
  H3 H 0.66770 0.31571 0.91198 1.00000
  H4 H 0.32390 0.68005 0.09414 1.00000
  H5 H 0.17819 0.91395 0.52103 1.00000
  H6 H 0.08140 0.18426 0.56985 1.00000
  H7 H 0.94901 0.01289 0.39130 1.00000
  H8 H 0.82549 0.92461 0.54806 1.00000
  S1 S 0.60968 0.27985 0.23219 1.00000
  S2 S 0.37730 0.71594 0.76518 1.00000
  N1 N 0.00690 0.00811 0.50665 1.00000
  O1 O 0.83508 0.24097 0.88583 1.00000
  O2 O 0.15058 0.75100 0.11330 1.00000
  O3 O 0.79882 0.09154 0.18389 1.00000
  O4 O 0.19193 0.90056 0.81746 1.00000
  O5 O 0.79172 0.52698 0.25997 1.00000
  O6 O 0.19555 0.46725 0.73557 1.00000
  O7 O 0.48761 0.22394 0.36617 1.00000
  O8 O 0.48875 0.77331 0.62716 1.00000
  O9 O 0.36916 0.25870 0.09195 1.00000
  O10 O 0.62560 0.73250 0.89935 1.00000

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