Ca2Ni(SeO3)3

Alexandria ALEX

Alex-ID: agm044271667 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ca2Ni(SeO3)3

Alex-ID

agm044271667

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

437.15

Å³

Cell a

7.5334

Cell b

7.4937

Cell c

8.4183

α angle

105.82

β angle

104.49

γ angle

94.50

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca2Ni(SeO3)3

4.00 · 13.3%

2.00 · 6.7%

6.00 · 20.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0131

eV/atom

Formation energy

-1.9185

eV/atom

Corrected total energy

-187.3210

Raw total energy

-170.3517

Electronic Structure

Indirect band gap

3.4279

Direct band gap

3.4721

DOS at Fermi level

0.0000

Total magnetisation

3.9123

μB

Additional Information

Prototype ID

AB2C3D9_30_spg2

Decomposition

NiSeO3 CaSeO3

Computed at

2024-12-29 07:58:41

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: agm044271667).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm044271667
data_agm044271667
_cell_length_a     7.53345
_cell_length_b     7.49369
_cell_length_c     8.41834
_cell_angle_alpha  105.82388
_cell_angle_beta   104.49293
_cell_angle_gamma  94.50482
_cell_volume       437.15332
_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 0.89287 0.22926 0.11098 1.00000
  Ca2 Ca 0.10713 0.77074 0.88902 1.00000
  Ca3 Ca 0.48499 0.13565 0.31105 1.00000
  Ca4 Ca 0.51501 0.86435 0.68895 1.00000
  Ni1 Ni 0.67461 0.40675 0.75067 1.00000
  Ni2 Ni 0.32538 0.59325 0.24933 1.00000
  Se1 Se 0.20917 0.41761 0.54469 1.00000
  Se2 Se 0.79083 0.58239 0.45531 1.00000
  Se3 Se 0.91119 0.12194 0.70357 1.00000
  Se4 Se 0.08881 0.87806 0.29643 1.00000
  Se5 Se 0.36458 0.26132 0.91094 1.00000
  Se6 Se 0.63542 0.73868 0.08906 1.00000
  O1 O 0.68403 0.12629 0.59326 1.00000
  O2 O 0.31597 0.87371 0.40674 1.00000
  O3 O 0.86937 0.96530 0.81288 1.00000
  O4 O 0.13063 0.03470 0.18712 1.00000
  O5 O 0.30906 0.01977 0.84866 1.00000
  O6 O 0.69094 0.98023 0.15134 1.00000
  O7 O 0.94687 0.32982 0.86834 1.00000
  O8 O 0.05313 0.67018 0.13166 1.00000
  O9 O 0.15168 0.44899 0.34311 1.00000
  O10 O 0.84832 0.55101 0.65689 1.00000
  O11 O 0.36058 0.32299 0.12236 1.00000
  O12 O 0.63942 0.67701 0.87764 1.00000
  O13 O 0.59982 0.27955 0.92000 1.00000
  O14 O 0.40018 0.72045 0.08000 1.00000
  O15 O 0.57575 0.65462 0.44232 1.00000
  O16 O 0.42425 0.34538 0.55768 1.00000
  O17 O 0.74172 0.35534 0.32378 1.00000
  O18 O 0.25828 0.64466 0.67622 1.00000

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