FeCoH18(NCl)6

Alexandria ALEX

Alex-ID: agm005263190 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula

FeCoH18(NCl)6

Alex-ID

agm005263190

Elements

Sites

128

Space group

Pa-3 (#205)

Crystal system

cubic

Volume

1,476.62

Å³

Cell a

11.3873

Cell b

11.3873

Cell c

11.3873

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

FeCoH18(NCl)6

4.00 · 3.1%

72.00 · 56.3%

24.00 · 18.8%

Energy & Stability

Energy above hull

0.0166

eV/atom

Formation energy

-0.8192

eV/atom

Corrected total energy

-621.4172

Raw total energy

-621.4172

Electronic Structure

Indirect band gap

0.6903

Direct band gap

0.6903

DOS at Fermi level

-3.2531

Total magnetisation

19.4188

μB

Additional Information

Prototype ID

ABC6D6E18_0_spg205

Decomposition

Fe(NCl)2 Fe3CoN4 FeH4NCl4 H4NCl Co

Computed at

2023-03-22 08:55:36.570834

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: agm005263190).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005263190
data_agm005263190
_cell_length_a     11.38735
_cell_length_b     11.38735
_cell_length_c     11.38735
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1476.61628
_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 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.50000 0.00000 1.00000
  Fe4 Fe 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  Co4 Co 0.50000 0.00000 0.00000 1.00000
  H1 H 0.10237 0.63009 0.14954 1.00000
  H2 H 0.60237 0.86991 0.85046 1.00000
  H3 H 0.89763 0.13009 0.35046 1.00000
  H4 H 0.86991 0.85046 0.60237 1.00000
  H5 H 0.35046 0.89763 0.13009 1.00000
  H6 H 0.85046 0.60237 0.86991 1.00000
  H7 H 0.63009 0.14954 0.10237 1.00000
  H8 H 0.14954 0.10237 0.63009 1.00000
  H9 H 0.13009 0.35046 0.89763 1.00000
  H10 H 0.36991 0.64954 0.39763 1.00000
  H11 H 0.64954 0.39763 0.36991 1.00000
  H12 H 0.39763 0.36991 0.64954 1.00000
  H13 H 0.89763 0.36991 0.85046 1.00000
  H14 H 0.39763 0.13009 0.14954 1.00000
  H15 H 0.10237 0.86991 0.64954 1.00000
  H16 H 0.13009 0.14954 0.39763 1.00000
  H17 H 0.64954 0.10237 0.86991 1.00000
  H18 H 0.14954 0.39763 0.13009 1.00000
  H19 H 0.36991 0.85046 0.89763 1.00000
  H20 H 0.85046 0.89763 0.36991 1.00000
  H21 H 0.86991 0.64954 0.10237 1.00000
  H22 H 0.63009 0.35046 0.60237 1.00000
  H23 H 0.35046 0.60237 0.63009 1.00000
  H24 H 0.60237 0.63009 0.35046 1.00000
  H25 H 0.18354 0.62871 0.02819 1.00000
  H26 H 0.68354 0.87129 0.97181 1.00000
  H27 H 0.81646 0.12871 0.47181 1.00000
  H28 H 0.87129 0.97181 0.68354 1.00000
  H29 H 0.47181 0.81646 0.12871 1.00000
  H30 H 0.97181 0.68354 0.87129 1.00000
  H31 H 0.62871 0.02819 0.18354 1.00000
  H32 H 0.21214 0.46348 0.93364 1.00000
  H33 H 0.02819 0.18354 0.62871 1.00000
  H34 H 0.37129 0.52819 0.31646 1.00000
  H35 H 0.52819 0.31646 0.37129 1.00000
  H36 H 0.31646 0.37129 0.52819 1.00000
  H37 H 0.81646 0.37129 0.97181 1.00000
  H38 H 0.31646 0.12871 0.02819 1.00000
  H39 H 0.18354 0.87129 0.52819 1.00000
  H40 H 0.12871 0.02819 0.31646 1.00000
  H41 H 0.52819 0.18354 0.87129 1.00000
  H42 H 0.02819 0.31646 0.12871 1.00000
  H43 H 0.37129 0.97181 0.81646 1.00000
  H44 H 0.97181 0.81646 0.37129 1.00000
  H45 H 0.87129 0.52819 0.18354 1.00000
  H46 H 0.62871 0.47181 0.68354 1.00000
  H47 H 0.47181 0.68354 0.62871 1.00000
  H48 H 0.68354 0.62871 0.47181 1.00000
  H49 H 0.06636 0.71214 0.03652 1.00000
  H50 H 0.56636 0.78786 0.96348 1.00000
  H51 H 0.93364 0.21214 0.46348 1.00000
  H52 H 0.78786 0.96348 0.56636 1.00000
  H53 H 0.46348 0.93364 0.21214 1.00000
  H54 H 0.96348 0.56636 0.78786 1.00000
  H55 H 0.71214 0.03652 0.06636 1.00000
  H56 H 0.03652 0.06636 0.71214 1.00000
  H57 H 0.56636 0.71214 0.46348 1.00000
  H58 H 0.46348 0.56636 0.71214 1.00000
  H59 H 0.71214 0.46348 0.56636 1.00000
  H60 H 0.78786 0.53652 0.06636 1.00000
  H61 H 0.96348 0.93364 0.28786 1.00000
  H62 H 0.28786 0.96348 0.93364 1.00000
  H63 H 0.03652 0.43364 0.21214 1.00000
  H64 H 0.53652 0.06636 0.78786 1.00000
  H65 H 0.21214 0.03652 0.43364 1.00000
  H66 H 0.06636 0.78786 0.53652 1.00000
  H67 H 0.43364 0.21214 0.03652 1.00000
  H68 H 0.93364 0.28786 0.96348 1.00000
  H69 H 0.43364 0.28786 0.53652 1.00000
  H70 H 0.53652 0.43364 0.28786 1.00000
  H71 H 0.28786 0.53652 0.43364 1.00000
  H72 H 0.12871 0.47181 0.81646 1.00000
  N1 N 0.09824 0.63065 0.05899 1.00000
  N2 N 0.59824 0.86935 0.94101 1.00000
  N3 N 0.90176 0.13065 0.44101 1.00000
  N4 N 0.86935 0.94101 0.59824 1.00000
  N5 N 0.44101 0.90176 0.13065 1.00000
  N6 N 0.94101 0.59824 0.86935 1.00000
  N7 N 0.63065 0.05899 0.09824 1.00000
  N8 N 0.05899 0.09824 0.63065 1.00000
  N9 N 0.13065 0.44101 0.90176 1.00000
  N10 N 0.36935 0.55899 0.40176 1.00000
  N11 N 0.55899 0.40176 0.36935 1.00000
  N12 N 0.40176 0.36935 0.55899 1.00000
  N13 N 0.90176 0.36935 0.94101 1.00000
  N14 N 0.40176 0.13065 0.05899 1.00000
  N15 N 0.09824 0.86935 0.55899 1.00000
  N16 N 0.13065 0.05899 0.40176 1.00000
  N17 N 0.55899 0.09824 0.86935 1.00000
  N18 N 0.05899 0.40176 0.13065 1.00000
  N19 N 0.36935 0.94101 0.90176 1.00000
  N20 N 0.94101 0.90176 0.36935 1.00000
  N21 N 0.86935 0.55899 0.09824 1.00000
  N22 N 0.63065 0.44101 0.59824 1.00000
  N23 N 0.44101 0.59824 0.63065 1.00000
  N24 N 0.59824 0.63065 0.44101 1.00000
  Cl1 Cl 0.42892 0.13509 0.35247 1.00000
  Cl2 Cl 0.92892 0.36491 0.64753 1.00000
  Cl3 Cl 0.57108 0.63509 0.14753 1.00000
  Cl4 Cl 0.36491 0.64753 0.92892 1.00000
  Cl5 Cl 0.92892 0.13509 0.14753 1.00000
  Cl6 Cl 0.64753 0.92892 0.36491 1.00000
  Cl7 Cl 0.13509 0.35247 0.42892 1.00000
  Cl8 Cl 0.35247 0.42892 0.13509 1.00000
  Cl9 Cl 0.63509 0.14753 0.57108 1.00000
  Cl10 Cl 0.86491 0.85247 0.07108 1.00000
  Cl11 Cl 0.85247 0.07108 0.86491 1.00000
  Cl12 Cl 0.07108 0.86491 0.85247 1.00000
  Cl13 Cl 0.57108 0.86491 0.64753 1.00000
  Cl14 Cl 0.07108 0.63509 0.35247 1.00000
  Cl15 Cl 0.42892 0.36491 0.85247 1.00000
  Cl16 Cl 0.63509 0.35247 0.07108 1.00000
  Cl17 Cl 0.85247 0.42892 0.36491 1.00000
  Cl18 Cl 0.35247 0.07108 0.63509 1.00000
  Cl19 Cl 0.86491 0.64753 0.57108 1.00000
  Cl20 Cl 0.64753 0.57108 0.86491 1.00000
  Cl21 Cl 0.36491 0.85247 0.42892 1.00000
  Cl22 Cl 0.13509 0.14753 0.92892 1.00000
  Cl23 Cl 0.14753 0.92892 0.13509 1.00000
  Cl24 Cl 0.14753 0.57108 0.63509 1.00000

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