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FeH2Cl3

Alexandria ALEX

Alex-ID: agm005666517 · Space group: C2/c (#15)

Basic Information

Formula
FeH2Cl3
Alex-ID
agm005666517
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
409.54
ų
Cell a
8.0364
Å
Cell b
8.0364
Å
Cell c
6.5211
Å
α angle
89.29
°
β angle
89.29
°
γ angle
76.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH2Cl3
Fe
2.00 · 16.7%
H
4.00 · 33.3%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.8161
eV/atom
Formation energy
-0.0687
eV/atom
Corrected total energy
-38.2322
eV
Raw total energy
-38.2322
eV

Electronic Structure

Indirect band gap
0.3891
eV
Direct band gap
0.3893
eV
DOS at Fermi level
-0.1222
Total magnetisation
14.0089
μB

Additional Information

Prototype ID

AB2C3_460_spg63

Decomposition

HCl H3Cl FeCl2

Computed at

2023-07-12 14:33:55.896468

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: agm005666517).

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 agm005666517
data_agm005666517
_cell_length_a     8.03641
_cell_length_b     8.03641
_cell_length_c     6.52115
_cell_angle_alpha  89.29350
_cell_angle_beta   89.29350
_cell_angle_gamma  76.53795
_cell_volume       409.53935
_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 0.06832 0.93168 0.25000 1.00000
  Fe2 Fe 0.93168 0.06832 0.75000 1.00000
  H1 H 0.79370 0.50404 0.26943 1.00000
  H2 H 0.50404 0.79370 0.76943 1.00000
  H3 H 0.49596 0.20630 0.23057 1.00000
  H4 H 0.20630 0.49596 0.73057 1.00000
  Cl1 Cl 0.71635 0.28365 0.75000 1.00000
  Cl2 Cl 0.28365 0.71635 0.25000 1.00000
  Cl3 Cl 0.09938 0.14974 0.02502 1.00000
  Cl4 Cl 0.85026 0.90062 0.47498 1.00000
  Cl5 Cl 0.14974 0.09938 0.52502 1.00000
  Cl6 Cl 0.90062 0.85026 0.97498 1.00000
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