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VNi2As2(SO2)2

Alexandria ALEX

Alex-ID: agm010695649 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
VNi2As2(SO2)2
Alex-ID
agm010695649
Elements
5
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.04
ų
Cell a
3.7043
Å
Cell b
3.7043
Å
Cell c
11.8637
Å
α angle
78.29
°
β angle
78.29
°
γ angle
88.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VNi2As2(SO2)2
V
1.00 · 9.1%
Ni
2.00 · 18.2%
As
2.00 · 18.2%
S
2.00 · 18.2%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4665
eV/atom
Formation energy
-0.9863
eV/atom
Corrected total energy
-68.9226
eV
Raw total energy
-58.7766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3999
eV
DOS at Fermi level
1.6982
Total magnetisation
5.0194
μB

Additional Information

Prototype ID

AB2C2D2E4_12_spg5

Decomposition

V3O5 NiAsS NiS As2O3

Computed at

2024-03-07 11:32:06.802754

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: agm010695649).

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 agm010695649
data_agm010695649
_cell_length_a     3.70427
_cell_length_b     3.70427
_cell_length_c     11.86371
_cell_angle_alpha  78.28993
_cell_angle_beta   78.28993
_cell_angle_gamma  88.95663
_cell_volume       156.03893
_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 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.74104 0.25896 0.00000 1.00000
  Ni2 Ni 0.25896 0.74104 0.00000 1.00000
  As1 As 0.31378 0.31378 0.69419 1.00000
  As2 As 0.68622 0.68622 0.30581 1.00000
  S1 S 0.85153 0.85153 0.87240 1.00000
  S2 S 0.14847 0.14847 0.12760 1.00000
  O1 O 0.03743 0.55743 0.39255 1.00000
  O2 O 0.44257 0.96257 0.60745 1.00000
  O3 O 0.55743 0.03743 0.39255 1.00000
  O4 O 0.96257 0.44257 0.60745 1.00000
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