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FeHClO

Alexandria ALEX

Alex-ID: agm005191609 · Space group: Cm (#8)

Basic Information

Formula
FeHClO
Alex-ID
agm005191609
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
55.86
ų
Cell a
3.4762
Å
Cell b
3.4532
Å
Cell c
5.7456
Å
α angle
72.44
°
β angle
72.39
°
γ angle
59.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeHClO
Fe
1.00 · 25.0%
H
1.00 · 25.0%
Cl
1.00 · 25.0%
O
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5091
eV/atom
Corrected total energy
-23.9508
eV
Raw total energy
-20.5155
eV

Electronic Structure

Indirect band gap
3.2616
eV
Direct band gap
3.4178
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0112
μB

Additional Information

Prototype ID

ABCD_1558_spg8

Decomposition

FeHClO

Computed at

2022-07-10 12:50:16.777014

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: agm005191609).

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 agm005191609
data_agm005191609
_cell_length_a     3.47618
_cell_length_b     3.45325
_cell_length_c     5.74557
_cell_angle_alpha  72.44406
_cell_angle_beta   72.39160
_cell_angle_gamma  59.78006
_cell_volume       55.86304
_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 0.47055 0.67139 0.38750 1.00000
  H1 H 0.67747 0.91806 0.72700 1.00000
  Cl1 Cl 0.23807 0.43012 0.09375 1.00000
  O1 O 0.74303 0.96853 0.54541 1.00000
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