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FeHCI

Alexandria ALEX

Alex-ID: agm002014672 · Space group: Cm (#8)

Basic Information

Formula
FeHCI
Alex-ID
agm002014672
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
71.04
ų
Cell a
5.7283
Å
Cell b
3.2042
Å
Cell c
4.0284
Å
α angle
90.02
°
β angle
87.31
°
γ angle
74.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeHCI
I
1.00 · 25.0%
H
1.00 · 25.0%
C
1.00 · 25.0%
Fe
1.00 · 25.0%

Energy & Stability

Energy above hull
0.9420
eV/atom
Formation energy
0.7550
eV/atom
Corrected total energy
-19.4566
eV
Raw total energy
-19.4566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
1.8564
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD_140_spg8

Decomposition

H4C Fe C FeI2

Computed at

2021-09-17 21:07:30

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: agm002014672).

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 agm002014672
data_agm002014672
_cell_length_a     5.72833
_cell_length_b     3.20423
_cell_length_c     4.02838
_cell_angle_alpha  90.02085
_cell_angle_beta   87.31477
_cell_angle_gamma  74.13003
_cell_volume       71.03746
_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
  I1 I 0.80601 0.36997 0.80205 1.00000
  H1 H 0.27919 0.13984 0.56020 1.00000
  C1 C 0.21617 0.66992 0.22201 1.00000
  Fe1 Fe 0.10257 0.22539 0.29139 1.00000
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