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HEAS Data Platform · Materials Science Database

Ca3V2Ni2S2O5

Alexandria ALEX

Alex-ID: agm010128210 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca3V2Ni2S2O5
Alex-ID
agm010128210
Elements
5
Sites
14
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
195.25
ų
Cell a
12.8673
Å
Cell b
12.8673
Å
Cell c
12.8673
Å
α angle
162.38
°
β angle
162.38
°
γ angle
25.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3V2Ni2S2O5
Ca
3.00 · 21.4%
V
2.00 · 14.3%
Ni
2.00 · 14.3%
S
2.00 · 14.3%
O
5.00 · 35.7%

Energy & Stability

Energy above hull
0.3571
eV/atom
Formation energy
-1.9825
eV/atom
Corrected total energy
-96.6119
eV
Raw total energy
-84.0815
eV

Electronic Structure

Indirect band gap
0.3141
eV
Direct band gap
0.6058
eV
DOS at Fermi level
0.2481
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

A2B2C2D3E5_0_spg139

Decomposition

CaV2O4 Ni3S2 CaVO3 CaS Ni

Computed at

2024-03-11 08:16:59.399853

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: agm010128210).

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 agm010128210
data_agm010128210
_cell_length_a     12.86728
_cell_length_b     12.86728
_cell_length_c     12.86728
_cell_angle_alpha  162.37532
_cell_angle_beta   162.37532
_cell_angle_gamma  25.02535
_cell_volume       195.24957
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.35859 0.35859 0.00000 1.00000
  Ca3 Ca 0.64141 0.64141 0.00000 1.00000
  V1 V 0.07923 0.07923 0.00000 1.00000
  V2 V 0.92077 0.92077 0.00000 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  S1 S 0.19440 0.19440 0.00000 1.00000
  S2 S 0.80560 0.80560 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.08692 0.58692 0.50000 1.00000
  O3 O 0.58692 0.08692 0.50000 1.00000
  O4 O 0.41308 0.91308 0.50000 1.00000
  O5 O 0.91308 0.41308 0.50000 1.00000
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