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NiSeO3

Alexandria ALEX

Alex-ID: agm069550845 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
NiSeO3
Alex-ID
agm069550845
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
138.45
ų
Cell a
7.0223
Å
Cell b
7.0223
Å
Cell c
7.0223
Å
α angle
41.68
°
β angle
41.68
°
γ angle
41.68
°

Composition

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

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-1.1447
eV/atom
Corrected total energy
-59.7452
eV
Raw total energy
-51.2035
eV

Electronic Structure

Indirect band gap
2.8123
eV
Direct band gap
2.8580
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC3_85_spg148

Decomposition

NiSeO3

Computed at

2024-10-31 14:42:41.633996

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: agm069550845).

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 agm069550845
data_agm069550845
_cell_length_a     7.02232
_cell_length_b     7.02232
_cell_length_c     7.02232
_cell_angle_alpha  41.68460
_cell_angle_beta   41.68460
_cell_angle_gamma  41.68460
_cell_volume       138.44975
_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 0.33352 0.33352 0.33352 1.00000
  Ni2 Ni 0.66648 0.66648 0.66648 1.00000
  Se1 Se 0.90160 0.90160 0.90160 1.00000
  Se2 Se 0.09840 0.09840 0.09840 1.00000
  O1 O 0.06182 0.38310 0.74206 1.00000
  O2 O 0.38310 0.74206 0.06182 1.00000
  O3 O 0.74206 0.06182 0.38310 1.00000
  O4 O 0.93818 0.61690 0.25794 1.00000
  O5 O 0.61690 0.25794 0.93818 1.00000
  O6 O 0.25794 0.93818 0.61690 1.00000
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