Navigation

HEAS Data Platform · Materials Science Database

NiSeO4

Alexandria ALEX

Alex-ID: agm002173604 · Space group: C2/c (#15)

Basic Information

Formula
NiSeO4
Alex-ID
agm002173604
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
175.94
ų
Cell a
4.9863
Å
Cell b
4.9863
Å
Cell c
7.5712
Å
α angle
84.56
°
β angle
84.56
°
γ angle
70.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSeO4
Ni
2.00 · 16.7%
O
8.00 · 66.7%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-1.0096
eV/atom
Corrected total energy
-70.3301
eV
Raw total energy
-60.3837
eV

Electronic Structure

Indirect band gap
2.3236
eV
Direct band gap
2.5550
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC4_99_spg15

Decomposition

NiSeO4

Computed at

2018-06-15 23:47:38

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: agm002173604).

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 agm002173604
data_agm002173604
_cell_length_a     4.98632
_cell_length_b     4.98628
_cell_length_c     7.57123
_cell_angle_alpha  84.56398
_cell_angle_beta   84.56320
_cell_angle_gamma  70.21511
_cell_volume       175.94065
_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 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  O1 O 0.88356 0.76317 0.28222 1.00000
  O2 O 0.23751 0.72134 0.57063 1.00000
  O3 O 0.76249 0.27866 0.42937 1.00000
  O4 O 0.76317 0.88355 0.78222 1.00000
  O5 O 0.23683 0.11645 0.21778 1.00000
  O6 O 0.27866 0.76250 0.92936 1.00000
  O7 O 0.72134 0.23750 0.07064 1.00000
  O8 O 0.11644 0.23683 0.71778 1.00000
  Se1 Se 0.09394 0.90606 0.75000 1.00000
  Se2 Se 0.90606 0.09394 0.25000 1.00000
Get direct link