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CaNi3(SeO3)4

Alexandria ALEX

Alex-ID: agm004707362 · Space group: R32 (#155)

Basic Information

Formula
CaNi3(SeO3)4
Alex-ID
agm004707362
Elements
4
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
254.26
ų
Cell a
6.6444
Å
Cell b
6.6444
Å
Cell c
6.6444
Å
α angle
105.39
°
β angle
105.39
°
γ angle
105.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNi3(SeO3)4
Ca
1.00 · 5.0%
Ni
3.00 · 15.0%
Se
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4115
eV/atom
Formation energy
-1.0412
eV/atom
Corrected total energy
-113.6378
eV
Raw total energy
-98.7183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
4.7414
Total magnetisation
5.4581
μB

Additional Information

Prototype ID

AB3C4D12_99_spg155

Decomposition

NiSeO3 CaSeO3

Computed at

2022-07-03 15:08:35.869773

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: agm004707362).

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 agm004707362
data_agm004707362
_cell_length_a     6.64444
_cell_length_b     6.64444
_cell_length_c     6.64444
_cell_angle_alpha  105.39089
_cell_angle_beta   105.39089
_cell_angle_gamma  105.39089
_cell_volume       254.26104
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.57722 0.42278 0.00000 1.00000
  Ni2 Ni 0.42278 0.00000 0.57722 1.00000
  Ni3 Ni 0.00000 0.57722 0.42278 1.00000
  Se1 Se 0.89764 0.10236 0.50000 1.00000
  Se2 Se 0.10236 0.50000 0.89764 1.00000
  Se3 Se 0.50000 0.89764 0.10236 1.00000
  Se4 Se 0.50000 0.50000 0.50000 1.00000
  O1 O 0.50000 0.32657 0.67343 1.00000
  O2 O 0.93946 0.50000 0.06054 1.00000
  O3 O 0.06054 0.93946 0.50000 1.00000
  O4 O 0.50000 0.06054 0.93946 1.00000
  O5 O 0.34253 0.01372 0.25753 1.00000
  O6 O 0.25753 0.34253 0.01372 1.00000
  O7 O 0.01372 0.25753 0.34253 1.00000
  O8 O 0.65747 0.74247 0.98628 1.00000
  O9 O 0.98628 0.65747 0.74247 1.00000
  O10 O 0.74247 0.98628 0.65747 1.00000
  O11 O 0.67343 0.50000 0.32657 1.00000
  O12 O 0.32657 0.67343 0.50000 1.00000
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