NiH16C4(N5O)2

Alexandria ALEX

Alex-ID: agm005285349 · Space group: Pbca (#61)

Alexandria Database API

Basic Information

Formula

NiH16C4(N5O)2

Alex-ID

agm005285349

Elements

Sites

132

Space group

Pbca (#61)

Crystal system

orthorhombic

Volume

1,125.71

Å³

Cell a

7.0070

Cell b

7.2691

Cell c

22.1012

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NiH16C4(N5O)2

4.00 · 3.0%

64.00 · 48.5%

16.00 · 12.1%

40.00 · 30.3%

8.00 · 6.1%

Energy & Stability

Energy above hull

0.0566

eV/atom

Formation energy

-0.5359

eV/atom

Corrected total energy

-806.5634

Raw total energy

-792.2890

Electronic Structure

Indirect band gap

3.5740

Direct band gap

3.5802

DOS at Fermi level

0.0000

Total magnetisation

-0.2285

μB

Additional Information

Prototype ID

AB2C4D10E16_0_spg61

Decomposition

Ni3N H4CN2O H9C6N11 NiN2 H3N

Computed at

2024-10-19 20:47:27

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: agm005285349).

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 agm005285349
data_agm005285349
_cell_length_a     7.00698
_cell_length_b     7.26911
_cell_length_c     22.10116
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1125.71247
_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
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000
  H1 H 0.12889 0.17525 0.49966 1.00000
  H2 H 0.62889 0.32475 0.50034 1.00000
  H3 H 0.87111 0.67525 0.00034 1.00000
  H4 H 0.37111 0.82475 0.99966 1.00000
  H5 H 0.87111 0.82475 0.50034 1.00000
  H6 H 0.37111 0.67525 0.49966 1.00000
  H7 H 0.12889 0.32475 0.99966 1.00000
  H8 H 0.62889 0.17525 0.00034 1.00000
  H9 H 0.17298 0.94847 0.43452 1.00000
  H10 H 0.67298 0.55153 0.56548 1.00000
  H11 H 0.82702 0.44847 0.06548 1.00000
  H12 H 0.32702 0.05153 0.93452 1.00000
  H13 H 0.82702 0.05153 0.56548 1.00000
  H14 H 0.32702 0.44847 0.43452 1.00000
  H15 H 0.17298 0.55153 0.93452 1.00000
  H16 H 0.67298 0.94847 0.06548 1.00000
  H17 H 0.09872 0.97233 0.36058 1.00000
  H18 H 0.59872 0.52767 0.63942 1.00000
  H19 H 0.90128 0.47233 0.13942 1.00000
  H20 H 0.40128 0.02767 0.86058 1.00000
  H21 H 0.90128 0.02767 0.63942 1.00000
  H22 H 0.40128 0.47233 0.36058 1.00000
  H23 H 0.09872 0.52767 0.86058 1.00000
  H24 H 0.59872 0.97233 0.13942 1.00000
  H25 H 0.86335 0.69250 0.41543 1.00000
  H26 H 0.36335 0.80750 0.58457 1.00000
  H27 H 0.13665 0.19250 0.08457 1.00000
  H28 H 0.63665 0.30750 0.91543 1.00000
  H29 H 0.13665 0.30750 0.58457 1.00000
  H30 H 0.63665 0.19250 0.41543 1.00000
  H31 H 0.86335 0.80750 0.91543 1.00000
  H32 H 0.36335 0.69250 0.08457 1.00000
  H33 H 0.76451 0.64534 0.32110 1.00000
  H34 H 0.26451 0.85466 0.67890 1.00000
  H35 H 0.23549 0.14534 0.17890 1.00000
  H36 H 0.73549 0.35466 0.82110 1.00000
  H37 H 0.23549 0.35466 0.67890 1.00000
  H38 H 0.73549 0.14534 0.32110 1.00000
  H39 H 0.76451 0.85466 0.82110 1.00000
  H40 H 0.26451 0.64534 0.17890 1.00000
  H41 H 0.85396 0.46201 0.28157 1.00000
  H42 H 0.35396 0.03799 0.71843 1.00000
  H43 H 0.14604 0.96201 0.21843 1.00000
  H44 H 0.64604 0.53799 0.78157 1.00000
  H45 H 0.14604 0.53799 0.71843 1.00000
  H46 H 0.64604 0.96201 0.28157 1.00000
  H47 H 0.85396 0.03799 0.78157 1.00000
  H48 H 0.35396 0.46201 0.21843 1.00000
  H49 H 0.29896 0.78497 0.30921 1.00000
  H50 H 0.79896 0.71503 0.69079 1.00000
  H51 H 0.70104 0.28497 0.19079 1.00000
  H52 H 0.20104 0.21503 0.80921 1.00000
  H53 H 0.70104 0.21503 0.69079 1.00000
  H54 H 0.20104 0.28497 0.30921 1.00000
  H55 H 0.29896 0.71503 0.80921 1.00000
  H56 H 0.79896 0.78497 0.19079 1.00000
  H57 H 0.08588 0.71424 0.29697 1.00000
  H58 H 0.58588 0.78576 0.70303 1.00000
  H59 H 0.91412 0.21424 0.20303 1.00000
  H60 H 0.41412 0.28576 0.79697 1.00000
  H61 H 0.91412 0.28576 0.70303 1.00000
  H62 H 0.41412 0.21424 0.29697 1.00000
  H63 H 0.08588 0.78576 0.79697 1.00000
  H64 H 0.58588 0.71424 0.20303 1.00000
  C1 C 0.04906 0.19746 0.41489 1.00000
  C2 C 0.54906 0.30254 0.58511 1.00000
  C3 C 0.95094 0.69746 0.08511 1.00000
  C4 C 0.45094 0.80254 0.91489 1.00000
  C5 C 0.95094 0.80254 0.58511 1.00000
  C6 C 0.45094 0.69746 0.41489 1.00000
  C7 C 0.04906 0.30254 0.91489 1.00000
  C8 C 0.54906 0.19746 0.08511 1.00000
  C9 C 0.92277 0.46687 0.37146 1.00000
  C10 C 0.42277 0.03313 0.62854 1.00000
  C11 C 0.07723 0.96687 0.12854 1.00000
  C12 C 0.57723 0.53313 0.87146 1.00000
  C13 C 0.07723 0.53313 0.62854 1.00000
  C14 C 0.57723 0.96687 0.37146 1.00000
  C15 C 0.92277 0.03313 0.87146 1.00000
  C16 C 0.42277 0.46687 0.12854 1.00000
  N1 N 0.07545 0.26919 0.46970 1.00000
  N2 N 0.57545 0.23081 0.53030 1.00000
  N3 N 0.92455 0.76919 0.03030 1.00000
  N4 N 0.42455 0.73081 0.96970 1.00000
  N5 N 0.92455 0.73081 0.53030 1.00000
  N6 N 0.42455 0.76919 0.46970 1.00000
  N7 N 0.07545 0.23081 0.96970 1.00000
  N8 N 0.57545 0.26919 0.03030 1.00000
  N9 N 0.08712 0.01597 0.40458 1.00000
  N10 N 0.58712 0.48403 0.59542 1.00000
  N11 N 0.91288 0.51597 0.09542 1.00000
  N12 N 0.41288 0.98403 0.90458 1.00000
  N13 N 0.91288 0.98403 0.59542 1.00000
  N14 N 0.41288 0.51597 0.40458 1.00000
  N15 N 0.08712 0.48403 0.90458 1.00000
  N16 N 0.58712 0.01597 0.09542 1.00000
  N17 N 0.98377 0.29086 0.36572 1.00000
  N18 N 0.48377 0.20914 0.63428 1.00000
  N19 N 0.01623 0.79086 0.13428 1.00000
  N20 N 0.51623 0.70914 0.86572 1.00000
  N21 N 0.01623 0.70914 0.63428 1.00000
  N22 N 0.51623 0.79086 0.36572 1.00000
  N23 N 0.98377 0.20914 0.86572 1.00000
  N24 N 0.48377 0.29086 0.13428 1.00000
  N25 N 0.91201 0.56186 0.42244 1.00000
  N26 N 0.41201 0.93814 0.57756 1.00000
  N27 N 0.08799 0.06186 0.07756 1.00000
  N28 N 0.58799 0.43814 0.92244 1.00000
  N29 N 0.08799 0.43814 0.57756 1.00000
  N30 N 0.58799 0.06186 0.42244 1.00000
  N31 N 0.91201 0.93814 0.92244 1.00000
  N32 N 0.41201 0.56186 0.07756 1.00000
  N33 N 0.87310 0.55124 0.31729 1.00000
  N34 N 0.37310 0.94876 0.68271 1.00000
  N35 N 0.12690 0.05124 0.18271 1.00000
  N36 N 0.62690 0.44876 0.81729 1.00000
  N37 N 0.12690 0.44876 0.68271 1.00000
  N38 N 0.62690 0.05124 0.31729 1.00000
  N39 N 0.87310 0.94876 0.81729 1.00000
  N40 N 0.37310 0.55124 0.18271 1.00000
  O1 O 0.17505 0.81846 0.29051 1.00000
  O2 O 0.67505 0.68154 0.70949 1.00000
  O3 O 0.82495 0.31846 0.20949 1.00000
  O4 O 0.32495 0.18154 0.79051 1.00000
  O5 O 0.82495 0.18154 0.70949 1.00000
  O6 O 0.32495 0.31846 0.29051 1.00000
  O7 O 0.17505 0.68154 0.79051 1.00000
  O8 O 0.67505 0.81846 0.20949 1.00000

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