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NiH2SeO5

Alexandria ALEX

Alex-ID: agm005286546 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NiH2SeO5
Alex-ID
agm005286546
Elements
4
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
191.16
ų
Cell a
5.1698
Å
Cell b
5.1698
Å
Cell c
7.9397
Å
α angle
71.80
°
β angle
71.80
°
γ angle
87.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiH2SeO5
Ni
2.00 · 11.1%
H
4.00 · 22.2%
Se
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1207
eV/atom
Formation energy
-1.0968
eV/atom
Corrected total energy
-100.8325
eV
Raw total energy
-89.4816
eV

Electronic Structure

Indirect band gap
2.0701
eV
Direct band gap
2.2377
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9378
μB

Additional Information

Prototype ID

ABC2D5_152_spg15

Decomposition

NiH2SeO5

Computed at

2023-05-07 13:48:53.435363

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: agm005286546).

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 agm005286546
data_agm005286546
_cell_length_a     5.16983
_cell_length_b     5.16983
_cell_length_c     7.93974
_cell_angle_alpha  71.80256
_cell_angle_beta   71.80256
_cell_angle_gamma  87.55954
_cell_volume       191.15568
_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 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  H1 H 0.27247 0.50457 0.50003 1.00000
  H2 H 0.49543 0.72753 0.99997 1.00000
  H3 H 0.50457 0.27247 0.00003 1.00000
  H4 H 0.72753 0.49543 0.49997 1.00000
  Se1 Se 0.68805 0.31195 0.25000 1.00000
  Se2 Se 0.31195 0.68805 0.75000 1.00000
  O1 O 0.93241 0.06759 0.25000 1.00000
  O2 O 0.06759 0.93241 0.75000 1.00000
  O3 O 0.81919 0.36214 0.43537 1.00000
  O4 O 0.63786 0.18081 0.06463 1.00000
  O5 O 0.36214 0.81919 0.93537 1.00000
  O6 O 0.18081 0.63786 0.56463 1.00000
  O7 O 0.36186 0.25790 0.38827 1.00000
  O8 O 0.74210 0.63814 0.11173 1.00000
  O9 O 0.25790 0.36186 0.88827 1.00000
  O10 O 0.63814 0.74210 0.61173 1.00000
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