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Fe3H6C6(N3Cl4)2

Alexandria ALEX

Alex-ID: agm005229563 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Fe3H6C6(N3Cl4)2
Alex-ID
agm005229563
Elements
5
Sites
29
Space group
P-3 (#147)
Crystal system
trigonal
Volume
581.88
ų
Cell a
10.0806
Å
Cell b
10.0806
Å
Cell c
6.6119
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3H6C6(N3Cl4)2
Fe
3.00 · 10.3%
H
6.00 · 20.7%
C
6.00 · 20.7%
N
6.00 · 20.7%
Cl
8.00 · 27.6%

Energy & Stability

Energy above hull
0.2611
eV/atom
Formation energy
-0.4429
eV/atom
Corrected total energy
-170.7600
eV
Raw total energy
-170.7600
eV

Electronic Structure

Indirect band gap
1.4386
eV
Direct band gap
1.4548
eV
DOS at Fermi level
-0.0008
Total magnetisation
9.8512
μB

Additional Information

Prototype ID

A3B6C6D6E8_0_spg147

Decomposition

FeH4NCl4 Fe(NCl)2 FeN H4NCl C

Computed at

2023-05-12 16:04:18.989171

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: agm005229563).

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 agm005229563
data_agm005229563
_cell_length_a     10.08058
_cell_length_b     10.08058
_cell_length_c     6.61192
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       581.87504
_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 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.33333 0.66667 0.17889 1.00000
  Fe3 Fe 0.66667 0.33333 0.82111 1.00000
  H1 H 0.08926 0.37798 0.65599 1.00000
  H2 H 0.28872 0.91074 0.65599 1.00000
  H3 H 0.62202 0.71128 0.65599 1.00000
  H4 H 0.91074 0.62202 0.34401 1.00000
  H5 H 0.71128 0.08926 0.34401 1.00000
  H6 H 0.37798 0.28872 0.34401 1.00000
  C1 C 0.06580 0.27833 0.74520 1.00000
  C2 C 0.21253 0.93420 0.74520 1.00000
  C3 C 0.72167 0.78747 0.74520 1.00000
  C4 C 0.93420 0.72167 0.25480 1.00000
  C5 C 0.78747 0.06580 0.25480 1.00000
  C6 C 0.27833 0.21253 0.25480 1.00000
  N1 N 0.04050 0.17069 0.83726 1.00000
  N2 N 0.13018 0.95950 0.83726 1.00000
  N3 N 0.82931 0.86982 0.83726 1.00000
  N4 N 0.95950 0.82931 0.16274 1.00000
  N5 N 0.86982 0.04050 0.16274 1.00000
  N6 N 0.17069 0.13018 0.16274 1.00000
  Cl1 Cl 0.33333 0.66667 0.84480 1.00000
  Cl2 Cl 0.66667 0.33333 0.15520 1.00000
  Cl3 Cl 0.52410 0.63725 0.28980 1.00000
  Cl4 Cl 0.11314 0.47590 0.28980 1.00000
  Cl5 Cl 0.36275 0.88686 0.28980 1.00000
  Cl6 Cl 0.47590 0.36275 0.71020 1.00000
  Cl7 Cl 0.88686 0.52410 0.71020 1.00000
  Cl8 Cl 0.63725 0.11314 0.71020 1.00000
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