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NiSeO3

Alexandria ALEX

Alex-ID: agm002171978 · Space group: C2/m (#12)

Basic Information

Formula
NiSeO3
Alex-ID
agm002171978
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.21
ų
Cell a
4.9222
Å
Cell b
4.9222
Å
Cell c
7.4770
Å
α angle
68.50
°
β angle
68.50
°
γ angle
101.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSeO3
Ni
2.00 · 20.0%
O
6.00 · 60.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-1.0947
eV/atom
Corrected total energy
-59.2453
eV
Raw total energy
-50.7036
eV

Electronic Structure

Indirect band gap
2.7944
eV
Direct band gap
2.9103
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC3_104_spg12

Decomposition

NiSeO3

Computed at

2018-08-17 10:44:06

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: agm002171978).

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 agm002171978
data_agm002171978
_cell_length_a     4.92215
_cell_length_b     4.92218
_cell_length_c     7.47705
_cell_angle_alpha  68.50405
_cell_angle_beta   68.50472
_cell_angle_gamma  101.88895
_cell_volume       144.20551
_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
  Ni1 Ni 1.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 1.00000 0.00000 1.00000
  O1 O 0.49485 0.87234 0.76486 1.00000
  O2 O 0.87234 0.49485 0.76486 1.00000
  O3 O 0.27440 0.27440 0.88911 1.00000
  O4 O 0.50516 0.12766 0.23514 1.00000
  O5 O 0.72560 0.72560 0.11090 1.00000
  O6 O 0.12766 0.50515 0.23514 1.00000
  Se1 Se 0.38510 0.38511 0.32274 1.00000
  Se2 Se 0.61490 0.61489 0.67726 1.00000
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