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FeHI3

Alexandria ALEX

Alex-ID: agm005754753 · Space group: P-1 (#2)

Basic Information

Formula
FeHI3
Alex-ID
agm005754753
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
383.56
ų
Cell a
7.1203
Å
Cell b
9.2554
Å
Cell c
11.7383
Å
α angle
40.14
°
β angle
81.73
°
γ angle
59.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeHI3
Fe
2.00 · 20.0%
H
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-0.0591
eV/atom
Corrected total energy
-33.2965
eV
Raw total energy
-33.2965
eV

Electronic Structure

Indirect band gap
0.2325
eV
Direct band gap
0.3409
eV
DOS at Fermi level
1.2567
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC3_8064_spg2

Decomposition

H6I I FeI2

Computed at

2023-07-07 18:48:33.712982

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: agm005754753).

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 agm005754753
data_agm005754753
_cell_length_a     7.12032
_cell_length_b     9.25539
_cell_length_c     11.73835
_cell_angle_alpha  40.13778
_cell_angle_beta   81.72565
_cell_angle_gamma  59.24362
_cell_volume       383.55713
_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 0.29526 0.59479 0.00030 1.00000
  Fe2 Fe 0.70474 0.40521 0.99970 1.00000
  H1 H 0.27455 0.00371 0.27333 1.00000
  H2 H 0.72545 0.99629 0.72667 1.00000
  I1 I 0.09678 0.90891 0.36580 1.00000
  I2 I 0.90322 0.09109 0.63420 1.00000
  I3 I 0.51886 0.80847 0.92455 1.00000
  I4 I 0.48114 0.19153 0.07545 1.00000
  I5 I 0.80874 0.52388 0.73483 1.00000
  I6 I 0.19126 0.47612 0.26517 1.00000
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