NiH20S2(NO7)2

Alexandria ALEX

Alex-ID: agm005255579 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

NiH20S2(NO7)2

Alex-ID

agm005255579

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

691.35

Å³

Cell a

12.4109

Cell b

6.3593

Cell c

9.1522

α angle

73.16

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NiH20S2(NO7)2

2.00 · 2.6%

40.00 · 51.3%

4.00 · 5.1%

28.00 · 35.9%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.3808

eV/atom

Corrected total energy

-436.0107

Raw total energy

-409.3647

Electronic Structure

Indirect band gap

4.9210

Direct band gap

4.9273

DOS at Fermi level

0.0000

Total magnetisation

3.4516

μB

Additional Information

Prototype ID

AB2C2D14E20_1_spg14

Decomposition

NiH20S2(NO7)2

Computed at

2023-01-21 14:33:54.329990

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: agm005255579).

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 agm005255579
data_agm005255579
_cell_length_a     12.41086
_cell_length_b     6.35932
_cell_length_c     9.15222
_cell_angle_alpha  73.15594
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       691.34508
_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 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.35509 0.31731 0.47939 1.00000
  H2 H 0.85509 0.68269 0.02061 1.00000
  H3 H 0.64491 0.68269 0.52061 1.00000
  H4 H 0.14491 0.31731 0.97939 1.00000
  H5 H 0.44119 0.32755 0.60471 1.00000
  H6 H 0.94119 0.67245 0.89529 1.00000
  H7 H 0.55881 0.67245 0.39529 1.00000
  H8 H 0.05881 0.32755 0.10471 1.00000
  H9 H 0.68874 0.99193 0.63821 1.00000
  H10 H 0.18874 0.00807 0.86179 1.00000
  H11 H 0.31126 0.00807 0.36179 1.00000
  H12 H 0.81126 0.99193 0.13821 1.00000
  H13 H 0.59838 0.93520 0.76674 1.00000
  H14 H 0.09838 0.06480 0.73326 1.00000
  H15 H 0.40162 0.06480 0.23326 1.00000
  H16 H 0.90162 0.93520 0.26674 1.00000
  H17 H 0.61846 0.09766 0.24544 1.00000
  H18 H 0.11846 0.90234 0.25456 1.00000
  H19 H 0.38154 0.90234 0.75456 1.00000
  H20 H 0.88154 0.09766 0.74544 1.00000
  H21 H 0.58513 0.32345 0.27859 1.00000
  H22 H 0.08513 0.67655 0.22141 1.00000
  H23 H 0.41487 0.67655 0.72141 1.00000
  H24 H 0.91487 0.32345 0.77859 1.00000
  H25 H 0.92155 0.37437 0.33642 1.00000
  H26 H 0.42155 0.62563 0.16358 1.00000
  H27 H 0.07845 0.62563 0.66358 1.00000
  H28 H 0.57845 0.37437 0.83642 1.00000
  H29 H 0.81980 0.45332 0.43570 1.00000
  H30 H 0.31980 0.54668 0.06430 1.00000
  H31 H 0.18020 0.54668 0.56430 1.00000
  H32 H 0.68020 0.45332 0.93570 1.00000
  H33 H 0.79292 0.39589 0.27014 1.00000
  H34 H 0.29292 0.60411 0.22986 1.00000
  H35 H 0.20708 0.60411 0.72986 1.00000
  H36 H 0.70708 0.39589 0.77014 1.00000
  H37 H 0.82800 0.19273 0.43127 1.00000
  H38 H 0.32800 0.80727 0.06873 1.00000
  H39 H 0.67200 0.19273 0.93127 1.00000
  H40 H 0.17200 0.80727 0.56873 1.00000
  S1 S 0.63275 0.73696 0.08699 1.00000
  S2 S 0.13275 0.26304 0.41301 1.00000
  S3 S 0.36725 0.26304 0.91301 1.00000
  S4 S 0.86725 0.73696 0.58699 1.00000
  N1 N 0.84036 0.35420 0.36714 1.00000
  N2 N 0.34036 0.64580 0.13286 1.00000
  N3 N 0.15964 0.64580 0.63286 1.00000
  N4 N 0.65964 0.35420 0.86714 1.00000
  O1 O 0.43244 0.29190 0.50669 1.00000
  O2 O 0.93244 0.70810 0.99331 1.00000
  O3 O 0.56756 0.70810 0.49331 1.00000
  O4 O 0.06756 0.29190 0.00669 1.00000
  O5 O 0.61382 0.02810 0.66050 1.00000
  O6 O 0.11382 0.97190 0.83950 1.00000
  O7 O 0.38618 0.97190 0.33950 1.00000
  O8 O 0.88618 0.02810 0.16050 1.00000
  O9 O 0.60628 0.16830 0.32691 1.00000
  O10 O 0.10628 0.83170 0.17309 1.00000
  O11 O 0.39372 0.83170 0.67309 1.00000
  O12 O 0.89372 0.16830 0.82691 1.00000
  O13 O 0.67479 0.94395 0.11372 1.00000
  O14 O 0.17479 0.05605 0.38628 1.00000
  O15 O 0.32521 0.05605 0.88628 1.00000
  O16 O 0.82521 0.94395 0.61372 1.00000
  O17 O 0.56260 0.61628 0.21860 1.00000
  O18 O 0.06260 0.38372 0.28140 1.00000
  O19 O 0.43740 0.38372 0.78140 1.00000
  O20 O 0.93740 0.61628 0.71860 1.00000
  O21 O 0.56924 0.78627 0.94483 1.00000
  O22 O 0.06924 0.21373 0.55517 1.00000
  O23 O 0.43076 0.21373 0.05517 1.00000
  O24 O 0.93076 0.78627 0.44483 1.00000
  O25 O 0.72623 0.58991 0.07851 1.00000
  O26 O 0.22623 0.41009 0.42149 1.00000
  O27 O 0.27377 0.41009 0.92149 1.00000
  O28 O 0.77377 0.58991 0.57851 1.00000

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