NiH12C2(SN3)2

Alexandria ALEX

Alex-ID: agm005237661 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

NiH12C2(SN3)2

Alex-ID

agm005237661

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

273.79

Å³

Cell a

7.0134

Cell b

7.0134

Cell c

6.1055

α angle

76.09

β angle

76.09

γ angle

72.79

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NiH12C2(SN3)2

1.00 · 4.3%

12.00 · 52.2%

2.00 · 8.7%

6.00 · 26.1%

Energy & Stability

Energy above hull

0.0760

eV/atom

Formation energy

-0.4411

eV/atom

Corrected total energy

-129.2225

Raw total energy

-127.8956

Electronic Structure

Indirect band gap

1.7292

Direct band gap

1.7480

DOS at Fermi level

0.0000

Total magnetisation

1.9933

μB

Additional Information

Prototype ID

AB2C2D6E12_7_spg12

Decomposition

H8SN2 NiS H9C6N11 H3N

Computed at

2023-05-09 08:37:02.744767

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: agm005237661).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005237661
data_agm005237661
_cell_length_a     7.01343
_cell_length_b     7.01343
_cell_length_c     6.10550
_cell_angle_alpha  76.09245
_cell_angle_beta   76.09245
_cell_angle_gamma  72.79030
_cell_volume       273.78560
_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 0.00000 0.00000 1.00000
  H1 H 0.29750 0.00248 0.21435 1.00000
  H2 H 0.99752 0.70250 0.78565 1.00000
  H3 H 0.70250 0.99752 0.78565 1.00000
  H4 H 0.00248 0.29750 0.21435 1.00000
  H5 H 0.27393 0.76639 0.25990 1.00000
  H6 H 0.23361 0.72607 0.74010 1.00000
  H7 H 0.72607 0.23361 0.74010 1.00000
  H8 H 0.76639 0.27393 0.25990 1.00000
  H9 H 0.39262 0.86476 0.01035 1.00000
  H10 H 0.13524 0.60738 0.98965 1.00000
  H11 H 0.60738 0.13524 0.98965 1.00000
  H12 H 0.86476 0.39262 0.01035 1.00000
  C1 C 0.76735 0.76735 0.45812 1.00000
  C2 C 0.23265 0.23265 0.54188 1.00000
  S1 S 0.65404 0.65404 0.69947 1.00000
  S2 S 0.34596 0.34596 0.30053 1.00000
  N1 N 0.72805 0.10250 0.85922 1.00000
  N2 N 0.89750 0.27195 0.14078 1.00000
  N3 N 0.85075 0.85075 0.28601 1.00000
  N4 N 0.14925 0.14925 0.71399 1.00000
  N5 N 0.27195 0.89750 0.14078 1.00000
  N6 N 0.10250 0.72805 0.85922 1.00000

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