AlH18Ru(NF)6

Alexandria ALEX

Alex-ID: agm005274124 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula

AlH18Ru(NF)6

Alex-ID

agm005274124

Elements

Sites

128

Space group

Pa-3 (#205)

Crystal system

cubic

Volume

1,016.45

Å³

Cell a

10.0545

Cell b

10.0545

Cell c

10.0545

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

AlH18Ru(NF)6

4.00 · 3.1%

72.00 · 56.3%

4.00 · 3.1%

24.00 · 18.8%

Energy & Stability

Energy above hull

0.0198

eV/atom

Formation energy

-1.2846

eV/atom

Corrected total energy

-674.7259

Raw total energy

-674.7259

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

43.7426

Total magnetisation

4.0007

μB

Additional Information

Prototype ID

ABC6D6E18_0_spg205

Decomposition

H4NF RuN2 AlH6N2F3 Ru

Computed at

2023-02-26 08:05:16.653341

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: agm005274124).

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 agm005274124
data_agm005274124
_cell_length_a     10.05453
_cell_length_b     10.05453
_cell_length_c     10.05453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1016.44705
_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
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Al4 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.89224 0.24098 0.44463 1.00000
  H2 H 0.39224 0.25902 0.55537 1.00000
  H3 H 0.10776 0.74098 0.05537 1.00000
  H4 H 0.25902 0.55537 0.39224 1.00000
  H5 H 0.05537 0.10776 0.74098 1.00000
  H6 H 0.55537 0.39224 0.25902 1.00000
  H7 H 0.24098 0.44463 0.89224 1.00000
  H8 H 0.44463 0.89224 0.24098 1.00000
  H9 H 0.74098 0.05537 0.10776 1.00000
  H10 H 0.75902 0.94463 0.60776 1.00000
  H11 H 0.94463 0.60776 0.75902 1.00000
  H12 H 0.60776 0.75902 0.94463 1.00000
  H13 H 0.10776 0.75902 0.55537 1.00000
  H14 H 0.60776 0.74098 0.44463 1.00000
  H15 H 0.89224 0.25902 0.94463 1.00000
  H16 H 0.74098 0.44463 0.60776 1.00000
  H17 H 0.94463 0.89224 0.25902 1.00000
  H18 H 0.44463 0.60776 0.74098 1.00000
  H19 H 0.75902 0.55537 0.10776 1.00000
  H20 H 0.55537 0.10776 0.75902 1.00000
  H21 H 0.25902 0.94463 0.89224 1.00000
  H22 H 0.24098 0.05537 0.39224 1.00000
  H23 H 0.05537 0.39224 0.24098 1.00000
  H24 H 0.39224 0.24098 0.05537 1.00000
  H25 H 0.77128 0.12985 0.45790 1.00000
  H26 H 0.27128 0.37015 0.54210 1.00000
  H27 H 0.22872 0.62985 0.04210 1.00000
  H28 H 0.37015 0.54210 0.27128 1.00000
  H29 H 0.04210 0.22872 0.62985 1.00000
  H30 H 0.54210 0.27128 0.37015 1.00000
  H31 H 0.12985 0.45790 0.77128 1.00000
  H32 H 0.63754 0.17962 0.13338 1.00000
  H33 H 0.45790 0.77128 0.12985 1.00000
  H34 H 0.87015 0.95790 0.72872 1.00000
  H35 H 0.95790 0.72872 0.87015 1.00000
  H36 H 0.72872 0.87015 0.95790 1.00000
  H37 H 0.22872 0.87015 0.54210 1.00000
  H38 H 0.72872 0.62985 0.45790 1.00000
  H39 H 0.77128 0.37015 0.95790 1.00000
  H40 H 0.62985 0.45790 0.72872 1.00000
  H41 H 0.95790 0.77128 0.37015 1.00000
  H42 H 0.45790 0.72872 0.62985 1.00000
  H43 H 0.87015 0.54210 0.22872 1.00000
  H44 H 0.54210 0.22872 0.87015 1.00000
  H45 H 0.37015 0.95790 0.77128 1.00000
  H46 H 0.12985 0.04210 0.27128 1.00000
  H47 H 0.04210 0.27128 0.12985 1.00000
  H48 H 0.27128 0.12985 0.04210 1.00000
  H49 H 0.86662 0.13754 0.32038 1.00000
  H50 H 0.36662 0.36246 0.67962 1.00000
  H51 H 0.13338 0.63754 0.17962 1.00000
  H52 H 0.36246 0.67962 0.36662 1.00000
  H53 H 0.17962 0.13338 0.63754 1.00000
  H54 H 0.67962 0.36662 0.36246 1.00000
  H55 H 0.13754 0.32038 0.86662 1.00000
  H56 H 0.32038 0.86662 0.13754 1.00000
  H57 H 0.36662 0.13754 0.17962 1.00000
  H58 H 0.17962 0.36662 0.13754 1.00000
  H59 H 0.13754 0.17962 0.36662 1.00000
  H60 H 0.36246 0.82038 0.86662 1.00000
  H61 H 0.67962 0.13338 0.86246 1.00000
  H62 H 0.86246 0.67962 0.13338 1.00000
  H63 H 0.32038 0.63338 0.63754 1.00000
  H64 H 0.82038 0.86662 0.36246 1.00000
  H65 H 0.63754 0.32038 0.63338 1.00000
  H66 H 0.86662 0.36246 0.82038 1.00000
  H67 H 0.63338 0.63754 0.32038 1.00000
  H68 H 0.13338 0.86246 0.67962 1.00000
  H69 H 0.63338 0.86246 0.82038 1.00000
  H70 H 0.82038 0.63338 0.86246 1.00000
  H71 H 0.86246 0.82038 0.63338 1.00000
  H72 H 0.62985 0.04210 0.22872 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.50000 0.50000 0.50000 1.00000
  N1 N 0.86674 0.14435 0.42254 1.00000
  N2 N 0.36674 0.35565 0.57746 1.00000
  N3 N 0.13326 0.64435 0.07746 1.00000
  N4 N 0.35565 0.57746 0.36674 1.00000
  N5 N 0.07746 0.13326 0.64435 1.00000
  N6 N 0.57746 0.36674 0.35565 1.00000
  N7 N 0.14435 0.42254 0.86674 1.00000
  N8 N 0.42254 0.86674 0.14435 1.00000
  N9 N 0.64435 0.07746 0.13326 1.00000
  N10 N 0.85565 0.92254 0.63326 1.00000
  N11 N 0.92254 0.63326 0.85565 1.00000
  N12 N 0.63326 0.85565 0.92254 1.00000
  N13 N 0.13326 0.85565 0.57746 1.00000
  N14 N 0.63326 0.64435 0.42254 1.00000
  N15 N 0.86674 0.35565 0.92254 1.00000
  N16 N 0.64435 0.42254 0.63326 1.00000
  N17 N 0.92254 0.86674 0.35565 1.00000
  N18 N 0.42254 0.63326 0.64435 1.00000
  N19 N 0.85565 0.57746 0.13326 1.00000
  N20 N 0.57746 0.13326 0.85565 1.00000
  N21 N 0.35565 0.92254 0.86674 1.00000
  N22 N 0.14435 0.07746 0.36674 1.00000
  N23 N 0.07746 0.36674 0.14435 1.00000
  N24 N 0.36674 0.14435 0.07746 1.00000
  F1 F 0.61393 0.13012 0.56074 1.00000
  F2 F 0.11393 0.36988 0.43926 1.00000
  F3 F 0.38607 0.63012 0.93926 1.00000
  F4 F 0.36988 0.43926 0.11393 1.00000
  F5 F 0.93926 0.38607 0.63012 1.00000
  F6 F 0.43926 0.11393 0.36988 1.00000
  F7 F 0.13012 0.56074 0.61393 1.00000
  F8 F 0.56074 0.61393 0.13012 1.00000
  F9 F 0.63012 0.93926 0.38607 1.00000
  F10 F 0.86988 0.06074 0.88607 1.00000
  F11 F 0.06074 0.88607 0.86988 1.00000
  F12 F 0.88607 0.86988 0.06074 1.00000
  F13 F 0.38607 0.86988 0.43926 1.00000
  F14 F 0.88607 0.63012 0.56074 1.00000
  F15 F 0.61393 0.36988 0.06074 1.00000
  F16 F 0.63012 0.56074 0.88607 1.00000
  F17 F 0.06074 0.61393 0.36988 1.00000
  F18 F 0.56074 0.88607 0.63012 1.00000
  F19 F 0.86988 0.43926 0.38607 1.00000
  F20 F 0.43926 0.38607 0.86988 1.00000
  F21 F 0.36988 0.06074 0.61393 1.00000
  F22 F 0.13012 0.93926 0.11393 1.00000
  F23 F 0.93926 0.11393 0.13012 1.00000
  F24 F 0.11393 0.13012 0.93926 1.00000

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