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ZnNiH24(SO10)2

Alexandria ALEX

Alex-ID: agm006316699 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
ZnNiH24(SO10)2
Alex-ID
agm006316699
Elements
5
Sites
96
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
881.95
ų
Cell a
6.1962
Å
Cell b
6.1962
Å
Cell c
24.8083
Å
α angle
80.94
°
β angle
80.94
°
γ angle
70.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNiH24(SO10)2
Zn
2.00 · 2.1%
Ni
2.00 · 2.1%
H
48.00 · 50.0%
S
4.00 · 4.2%
O
40.00 · 41.7%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-1.5005
eV/atom
Corrected total energy
-528.5214
eV
Raw total energy
-493.4480
eV

Electronic Structure

Indirect band gap
4.8775
eV
Direct band gap
4.9481
eV
DOS at Fermi level
0.0000
Total magnetisation
3.3263
μB

Additional Information

Prototype ID

ABC2D20E24_3_spg15

Decomposition

ZnH2SO5 NiH2SO5 H2O

Computed at

2024-11-14 23:25:56.731384

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: agm006316699).

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…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006316699
data_agm006316699
_cell_length_a     6.19625
_cell_length_b     6.19625
_cell_length_c     24.80826
_cell_angle_alpha  80.94001
_cell_angle_beta   80.94001
_cell_angle_gamma  70.68406
_cell_volume       881.95167
_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
  Zn1 Zn 0.06713 0.93287 0.25000 1.00000
  Zn2 Zn 0.93287 0.06713 0.75000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  H1 H 0.07092 0.33057 0.04983 1.00000
  H2 H 0.66943 0.92908 0.45017 1.00000
  H3 H 0.92908 0.66943 0.95017 1.00000
  H4 H 0.33057 0.07092 0.54983 1.00000
  H5 H 0.24311 0.30624 0.99345 1.00000
  H6 H 0.69376 0.75689 0.50655 1.00000
  H7 H 0.75689 0.69376 0.00655 1.00000
  H8 H 0.30624 0.24311 0.49345 1.00000
  H9 H 0.65384 0.29366 0.05570 1.00000
  H10 H 0.70634 0.34616 0.44430 1.00000
  H11 H 0.34616 0.70634 0.94430 1.00000
  H12 H 0.29366 0.65384 0.55570 1.00000
  H13 H 0.66290 0.03236 0.07816 1.00000
  H14 H 0.96764 0.33710 0.42184 1.00000
  H15 H 0.33710 0.96764 0.92184 1.00000
  H16 H 0.03236 0.66290 0.57816 1.00000
  H17 H 0.92949 0.32413 0.91296 1.00000
  H18 H 0.67587 0.07051 0.58704 1.00000
  H19 H 0.07051 0.67587 0.08704 1.00000
  H20 H 0.32413 0.92949 0.41296 1.00000
  H21 H 0.69623 0.26903 0.93499 1.00000
  H22 H 0.73097 0.30377 0.56501 1.00000
  H23 H 0.30377 0.73097 0.06501 1.00000
  H24 H 0.26903 0.69623 0.43499 1.00000
  H25 H 0.11163 0.21406 0.15430 1.00000
  H26 H 0.78594 0.88837 0.34570 1.00000
  H27 H 0.88837 0.78594 0.84570 1.00000
  H28 H 0.21406 0.11163 0.65430 1.00000
  H29 H 0.34143 0.99456 0.15651 1.00000
  H30 H 0.00544 0.65857 0.34349 1.00000
  H31 H 0.65857 0.00544 0.84349 1.00000
  H32 H 0.99456 0.34143 0.65651 1.00000
  H33 H 0.29613 0.54843 0.19961 1.00000
  H34 H 0.45157 0.70387 0.30039 1.00000
  H35 H 0.70387 0.45157 0.80039 1.00000
  H36 H 0.54843 0.29613 0.69961 1.00000
  H37 H 0.08320 0.49443 0.23870 1.00000
  H38 H 0.50557 0.91680 0.26130 1.00000
  H39 H 0.91680 0.50557 0.76130 1.00000
  H40 H 0.49443 0.08320 0.73870 1.00000
  H41 H 0.67888 0.18151 0.19932 1.00000
  H42 H 0.81849 0.32112 0.30068 1.00000
  H43 H 0.32112 0.81849 0.80068 1.00000
  H44 H 0.18151 0.67888 0.69932 1.00000
  H45 H 0.75055 0.92250 0.18823 1.00000
  H46 H 0.07750 0.24945 0.31177 1.00000
  H47 H 0.24945 0.07750 0.81177 1.00000
  H48 H 0.92250 0.75055 0.68823 1.00000
  S1 S 0.68693 0.57575 0.12187 1.00000
  S2 S 0.42425 0.31307 0.37813 1.00000
  S3 S 0.31307 0.42425 0.87813 1.00000
  S4 S 0.57575 0.68693 0.62187 1.00000
  O1 O 0.57951 0.44877 0.16804 1.00000
  O2 O 0.55123 0.42049 0.33196 1.00000
  O3 O 0.42049 0.55123 0.83196 1.00000
  O4 O 0.44877 0.57951 0.66804 1.00000
  O5 O 0.63439 0.81944 0.13287 1.00000
  O6 O 0.18056 0.36561 0.36713 1.00000
  O7 O 0.36561 0.18056 0.86713 1.00000
  O8 O 0.81944 0.63439 0.63287 1.00000
  O9 O 0.94222 0.46173 0.11402 1.00000
  O10 O 0.53827 0.05778 0.38598 1.00000
  O11 O 0.05778 0.53827 0.88598 1.00000
  O12 O 0.46173 0.94222 0.61402 1.00000
  O13 O 0.59409 0.57569 0.06923 1.00000
  O14 O 0.42431 0.40591 0.43077 1.00000
  O15 O 0.40591 0.42431 0.93077 1.00000
  O16 O 0.57569 0.59409 0.56923 1.00000
  O17 O 0.13985 0.23707 0.01920 1.00000
  O18 O 0.76293 0.86015 0.48080 1.00000
  O19 O 0.86015 0.76293 0.98080 1.00000
  O20 O 0.23707 0.13985 0.51920 1.00000
  O21 O 0.68853 0.13674 0.04489 1.00000
  O22 O 0.86326 0.31147 0.45511 1.00000
  O23 O 0.31147 0.86326 0.95511 1.00000
  O24 O 0.13674 0.68853 0.54489 1.00000
  O25 O 0.86636 0.19970 0.93095 1.00000
  O26 O 0.80030 0.13364 0.56905 1.00000
  O27 O 0.13364 0.80030 0.06905 1.00000
  O28 O 0.19970 0.86636 0.43095 1.00000
  O29 O 0.21058 0.09306 0.17882 1.00000
  O30 O 0.90694 0.78942 0.32118 1.00000
  O31 O 0.78942 0.90694 0.82118 1.00000
  O32 O 0.09306 0.21058 0.67882 1.00000
  O33 O 0.13934 0.61873 0.21783 1.00000
  O34 O 0.38127 0.86066 0.28217 1.00000
  O35 O 0.86066 0.38127 0.78217 1.00000
  O36 O 0.61873 0.13934 0.71783 1.00000
  O37 O 0.73622 0.02003 0.21738 1.00000
  O38 O 0.97997 0.26378 0.28262 1.00000
  O39 O 0.26378 0.97997 0.78262 1.00000
  O40 O 0.02003 0.73622 0.71738 1.00000
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