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V3NiH48(SO10)4

Alexandria ALEX

Alex-ID: agm005246548 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
V3NiH48(SO10)4
Alex-ID
agm005246548
Elements
5
Sites
96
Space group
C2 (#5)
Crystal system
monoclinic
Volume
904.74
ų
Cell a
6.2559
Å
Cell b
6.2559
Å
Cell c
24.9773
Å
α angle
80.91
°
β angle
80.91
°
γ angle
70.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3NiH48(SO10)4
V
3.00 · 3.1%
Ni
1.00 · 1.0%
H
48.00 · 50.0%
S
4.00 · 4.2%
O
40.00 · 41.7%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-1.5467
eV/atom
Corrected total energy
-551.9636
eV
Raw total energy
-514.0081
eV

Electronic Structure

Indirect band gap
1.8723
eV
Direct band gap
1.8723
eV
DOS at Fermi level
0.0000
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

AB3C4D40E48_0_spg5

Decomposition

NiH2SO5 VHO2 V2(SO4)3 H2O Ni3S2

Computed at

2024-10-19 10:01:05

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: agm005246548).

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 agm005246548
data_agm005246548
_cell_length_a     6.25595
_cell_length_b     6.25595
_cell_length_c     24.97727
_cell_angle_alpha  80.91149
_cell_angle_beta   80.91149
_cell_angle_gamma  70.62762
_cell_volume       904.74311
_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
  V1 V 0.93591 0.06409 0.75000 1.00000
  V2 V 0.00047 0.99984 0.49839 1.00000
  V3 V 0.00016 0.99953 0.00161 1.00000
  Ni1 Ni 0.06390 0.93610 0.25000 1.00000
  H1 H 0.96348 0.35094 0.41751 1.00000
  H2 H 0.64906 0.03652 0.08249 1.00000
  H3 H 0.03683 0.64946 0.57931 1.00000
  H4 H 0.35054 0.96317 0.92069 1.00000
  H5 H 0.79189 0.88743 0.34333 1.00000
  H6 H 0.11257 0.20811 0.15667 1.00000
  H7 H 0.21357 0.11700 0.65252 1.00000
  H8 H 0.88300 0.78643 0.84748 1.00000
  H9 H 0.29982 0.55563 0.20139 1.00000
  H10 H 0.44437 0.70018 0.29861 1.00000
  H11 H 0.70177 0.45652 0.80068 1.00000
  H12 H 0.54348 0.29823 0.69932 1.00000
  H13 H 0.66268 0.92204 0.44811 1.00000
  H14 H 0.07796 0.33732 0.05189 1.00000
  H15 H 0.33840 0.07679 0.54860 1.00000
  H16 H 0.92321 0.66160 0.95140 1.00000
  H17 H 0.28081 0.68848 0.42932 1.00000
  H18 H 0.31152 0.71919 0.07068 1.00000
  H19 H 0.72058 0.31042 0.56766 1.00000
  H20 H 0.68958 0.27942 0.93234 1.00000
  H21 H 0.68720 0.75499 0.50435 1.00000
  H22 H 0.24501 0.31280 0.99565 1.00000
  H23 H 0.31415 0.24384 0.49234 1.00000
  H24 H 0.75616 0.68585 0.00766 1.00000
  H25 H 0.32936 0.92160 0.40688 1.00000
  H26 H 0.07840 0.67064 0.09312 1.00000
  H27 H 0.67194 0.07711 0.58975 1.00000
  H28 H 0.92289 0.32806 0.91025 1.00000
  H29 H 0.08503 0.50481 0.23832 1.00000
  H30 H 0.49519 0.91497 0.26168 1.00000
  H31 H 0.91235 0.51006 0.76205 1.00000
  H32 H 0.48994 0.08765 0.73795 1.00000
  H33 H 0.70569 0.35862 0.43920 1.00000
  H34 H 0.64138 0.29431 0.06080 1.00000
  H35 H 0.29488 0.64070 0.55764 1.00000
  H36 H 0.35930 0.70512 0.94236 1.00000
  H37 H 0.68530 0.17954 0.20112 1.00000
  H38 H 0.82046 0.31470 0.29888 1.00000
  H39 H 0.32343 0.82345 0.80158 1.00000
  H40 H 0.17655 0.67657 0.69842 1.00000
  H41 H 0.01146 0.66100 0.34127 1.00000
  H42 H 0.33900 0.98854 0.15873 1.00000
  H43 H 0.99466 0.34343 0.65488 1.00000
  H44 H 0.65657 0.00534 0.84512 1.00000
  H45 H 0.75526 0.92245 0.19024 1.00000
  H46 H 0.07755 0.24474 0.30976 1.00000
  H47 H 0.25710 0.08012 0.81230 1.00000
  H48 H 0.91988 0.74290 0.68770 1.00000
  S1 S 0.42749 0.31012 0.37450 1.00000
  S2 S 0.68988 0.57251 0.12550 1.00000
  S3 S 0.57228 0.68953 0.62236 1.00000
  S4 S 0.31047 0.42772 0.87764 1.00000
  O1 O 0.55425 0.41919 0.32915 1.00000
  O2 O 0.58081 0.44575 0.17085 1.00000
  O3 O 0.44452 0.58197 0.66770 1.00000
  O4 O 0.41803 0.55548 0.83230 1.00000
  O5 O 0.18678 0.36369 0.36278 1.00000
  O6 O 0.63631 0.81322 0.13722 1.00000
  O7 O 0.81302 0.63602 0.63419 1.00000
  O8 O 0.36398 0.18698 0.86581 1.00000
  O9 O 0.91320 0.78992 0.31914 1.00000
  O10 O 0.21008 0.08680 0.18086 1.00000
  O11 O 0.09243 0.21370 0.67690 1.00000
  O12 O 0.78630 0.90757 0.82310 1.00000
  O13 O 0.86042 0.32283 0.45013 1.00000
  O14 O 0.67717 0.13958 0.04987 1.00000
  O15 O 0.14014 0.67681 0.54668 1.00000
  O16 O 0.32319 0.85986 0.95332 1.00000
  O17 O 0.42504 0.39937 0.42714 1.00000
  O18 O 0.60063 0.57496 0.07286 1.00000
  O19 O 0.57560 0.59927 0.56981 1.00000
  O20 O 0.40073 0.42440 0.93019 1.00000
  O21 O 0.14262 0.62729 0.21840 1.00000
  O22 O 0.37271 0.85738 0.28160 1.00000
  O23 O 0.85588 0.38660 0.78206 1.00000
  O24 O 0.61340 0.14412 0.71794 1.00000
  O25 O 0.74413 0.01939 0.21889 1.00000
  O26 O 0.98061 0.25587 0.28111 1.00000
  O27 O 0.26462 0.98344 0.78380 1.00000
  O28 O 0.01656 0.73538 0.71620 1.00000
  O29 O 0.21215 0.85655 0.42714 1.00000
  O30 O 0.14345 0.78785 0.07286 1.00000
  O31 O 0.78934 0.14239 0.56970 1.00000
  O32 O 0.85761 0.21066 0.93030 1.00000
  O33 O 0.75604 0.85575 0.47838 1.00000
  O34 O 0.14425 0.24396 0.02162 1.00000
  O35 O 0.24466 0.14386 0.51841 1.00000
  O36 O 0.85614 0.75534 0.98159 1.00000
  O37 O 0.54104 0.05739 0.38125 1.00000
  O38 O 0.94261 0.45896 0.11875 1.00000
  O39 O 0.46022 0.94246 0.61516 1.00000
  O40 O 0.05754 0.53978 0.88484 1.00000
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