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HEAS Data Platform · Materials Science Database

Fe2AsSO9

Alexandria ALEX

Alex-ID: agm005233040 · Space group: C2 (#5)

Basic Information

Formula
Fe2AsSO9
Alex-ID
agm005233040
Elements
4
Sites
13
Space group
C2 (#5)
Crystal system
monoclinic
Volume
190.35
ų
Cell a
5.1885
Å
Cell b
5.1998
Å
Cell c
7.6586
Å
α angle
106.16
°
β angle
106.37
°
γ angle
86.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2AsSO9
Fe
2.00 · 15.4%
As
1.00 · 7.7%
S
1.00 · 7.7%
O
9.00 · 69.2%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
-1.6734
eV/atom
Corrected total energy
-92.0809
eV
Raw total energy
-79.6308
eV

Electronic Structure

Indirect band gap
0.0025
eV
Direct band gap
0.0407
eV
DOS at Fermi level
6.4527
Total magnetisation
8.9552
μB

Additional Information

Prototype ID

ABC2D9_37_spg5

Decomposition

FeAsO4 Fe2(SO4)3 Fe2O3 SO12

Computed at

2023-05-06 15:01:00.305281

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: agm005233040).

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 agm005233040
data_agm005233040
_cell_length_a     5.18852
_cell_length_b     5.19978
_cell_length_c     7.65857
_cell_angle_alpha  106.15861
_cell_angle_beta   106.37098
_cell_angle_gamma  86.90860
_cell_volume       190.34561
_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 0.06509 0.52233 0.54640 1.00000
  Fe2 Fe 0.47601 0.93035 0.95428 1.00000
  As1 As 0.11718 0.88134 0.25009 1.00000
  S1 S 0.86860 0.12821 0.75021 1.00000
  O1 O 0.39990 0.88769 0.17600 1.00000
  O2 O 0.64388 0.16432 0.84074 1.00000
  O3 O 0.84600 0.84786 0.05722 1.00000
  O4 O 0.13491 0.15964 0.89287 1.00000
  O5 O 0.11688 0.60137 0.32816 1.00000
  O6 O 0.83100 0.35307 0.65978 1.00000
  O7 O 0.13916 0.15299 0.43960 1.00000
  O8 O 0.83683 0.86309 0.60759 1.00000
  O9 O 0.35056 0.64375 0.75107 1.00000
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