NiH20S2(NO7)2

Alexandria ALEX

Alex-ID: agm006287375 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

NiH20S2(NO7)2

Alex-ID

agm006287375

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

729.02

Å³

Cell a

13.9427

Cell b

6.0942

Cell c

8.7249

α angle

79.54

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

0.0112

eV/atom

Formation energy

-1.3696

eV/atom

Corrected total energy

-435.1355

Raw total energy

-408.4895

Electronic Structure

Indirect band gap

4.5164

Direct band gap

4.5236

DOS at Fermi level

0.0000

Total magnetisation

4.4613

μB

Additional Information

Prototype ID

AB2C2D14E20_4_spg14

Decomposition

NiH20S2(NO7)2

Computed at

2024-07-21 12:07:24.182375

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: agm006287375).

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 agm006287375
data_agm006287375
_cell_length_a     13.94272
_cell_length_b     6.09420
_cell_length_c     8.72486
_cell_angle_alpha  79.53726
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       729.02215
_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 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  H1 H 0.92054 0.54602 0.71618 1.00000
  H2 H 0.84436 0.77796 0.94838 1.00000
  H3 H 0.09164 0.17937 0.90793 1.00000
  H4 H 0.32806 0.98655 0.88496 1.00000
  H5 H 0.32556 0.70754 0.96801 1.00000
  H6 H 0.61403 0.37986 0.73818 1.00000
  H7 H 0.48188 0.67828 0.74542 1.00000
  H8 H 0.23040 0.82376 0.86328 1.00000
  H9 H 0.33429 0.78622 0.77397 1.00000
  H10 H 0.57336 0.15025 0.70380 1.00000
  H11 H 0.07336 0.84975 0.79620 1.00000
  H12 H 0.83429 0.21378 0.72603 1.00000
  H13 H 0.73040 0.17624 0.63672 1.00000
  H14 H 0.98188 0.32172 0.75458 1.00000
  H15 H 0.11403 0.62014 0.76182 1.00000
  H16 H 0.82556 0.29246 0.53199 1.00000
  H17 H 0.82806 0.01345 0.61504 1.00000
  H18 H 0.59164 0.82063 0.59207 1.00000
  H19 H 0.34436 0.22204 0.55162 1.00000
  H20 H 0.42054 0.45398 0.78382 1.00000
  H21 H 0.57946 0.54602 0.21618 1.00000
  H22 H 0.65564 0.77796 0.44838 1.00000
  H23 H 0.40836 0.17937 0.40793 1.00000
  H24 H 0.17194 0.98655 0.38496 1.00000
  H25 H 0.17444 0.70754 0.46801 1.00000
  H26 H 0.88597 0.37986 0.23818 1.00000
  H27 H 0.01812 0.67828 0.24542 1.00000
  H28 H 0.26960 0.82376 0.36328 1.00000
  H29 H 0.16571 0.78622 0.27397 1.00000
  H30 H 0.92664 0.15025 0.20380 1.00000
  H31 H 0.42664 0.84975 0.29620 1.00000
  H32 H 0.66571 0.21378 0.22603 1.00000
  H33 H 0.76960 0.17624 0.13672 1.00000
  H34 H 0.51812 0.32172 0.25458 1.00000
  H35 H 0.38597 0.62014 0.26182 1.00000
  H36 H 0.67444 0.29246 0.03199 1.00000
  H37 H 0.67194 0.01345 0.11504 1.00000
  H38 H 0.90836 0.82063 0.09207 1.00000
  H39 H 0.15564 0.22204 0.05162 1.00000
  H40 H 0.07946 0.45398 0.28382 1.00000
  S1 S 0.64033 0.74078 0.90513 1.00000
  S2 S 0.14033 0.25922 0.59487 1.00000
  S3 S 0.85967 0.74078 0.40513 1.00000
  S4 S 0.35967 0.25922 0.09487 1.00000
  N1 N 0.30427 0.82895 0.87261 1.00000
  N2 N 0.80427 0.17105 0.62739 1.00000
  N3 N 0.19573 0.82895 0.37261 1.00000
  N4 N 0.69573 0.17105 0.12739 1.00000
  O1 O 0.39061 0.24084 0.93438 1.00000
  O2 O 0.91138 0.77354 0.98931 1.00000
  O3 O 0.93420 0.41463 0.80032 1.00000
  O4 O 0.73466 0.85015 0.87182 1.00000
  O5 O 0.64367 0.50109 0.88783 1.00000
  O6 O 0.09862 0.70251 0.84836 1.00000
  O7 O 0.56806 0.85607 0.78760 1.00000
  O8 O 0.06806 0.14393 0.71240 1.00000
  O9 O 0.59862 0.29749 0.65164 1.00000
  O10 O 0.14367 0.49891 0.61217 1.00000
  O11 O 0.23466 0.14985 0.62818 1.00000
  O12 O 0.43420 0.58537 0.69968 1.00000
  O13 O 0.41138 0.22646 0.51069 1.00000
  O14 O 0.10939 0.24084 0.43438 1.00000
  O15 O 0.89061 0.75916 0.56562 1.00000
  O16 O 0.58862 0.77354 0.48931 1.00000
  O17 O 0.56580 0.41463 0.30032 1.00000
  O18 O 0.76534 0.85015 0.37182 1.00000
  O19 O 0.85633 0.50109 0.38783 1.00000
  O20 O 0.40138 0.70251 0.34836 1.00000
  O21 O 0.93194 0.85607 0.28760 1.00000
  O22 O 0.43194 0.14393 0.21240 1.00000
  O23 O 0.90138 0.29749 0.15164 1.00000
  O24 O 0.35633 0.49891 0.11217 1.00000
  O25 O 0.26534 0.14985 0.12818 1.00000
  O26 O 0.06580 0.58537 0.19968 1.00000
  O27 O 0.08862 0.22646 0.01069 1.00000
  O28 O 0.60939 0.75916 0.06562 1.00000

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