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LiNiHSeO5

Alexandria ALEX

Alex-ID: agm006341835 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
LiNiHSeO5
Alex-ID
agm006341835
Elements
5
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
224.88
ų
Cell a
4.6651
Å
Cell b
6.1388
Å
Cell c
8.0296
Å
α angle
90.00
°
β angle
102.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNiHSeO5
Li
2.00 · 11.1%
Ni
2.00 · 11.1%
H
2.00 · 11.1%
Se
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.4261
eV/atom
Corrected total energy
-104.1080
eV
Raw total energy
-92.7571
eV

Electronic Structure

Indirect band gap
2.5501
eV
Direct band gap
2.5501
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCDE5_38_spg11

Decomposition

LiNiHSeO5

Computed at

2024-12-10 23:27:58

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: agm006341835).

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 agm006341835
data_agm006341835
_cell_length_a     4.66513
_cell_length_b     6.13885
_cell_length_c     8.02964
_cell_angle_alpha  90.00000
_cell_angle_beta   102.06335
_cell_angle_gamma  90.00000
_cell_volume       224.87904
_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
  Li1 Li 0.72127 0.25000 0.82743 1.00000
  Li2 Li 0.27873 0.75000 0.17257 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  H1 H 0.18178 0.25000 0.64024 1.00000
  H2 H 0.81822 0.75000 0.35976 1.00000
  Se1 Se 0.06804 0.75000 0.74801 1.00000
  Se2 Se 0.93196 0.25000 0.25199 1.00000
  O1 O 0.26164 0.75000 0.59088 1.00000
  O2 O 0.38771 0.25000 0.63317 1.00000
  O3 O 0.85669 0.52545 0.71705 1.00000
  O4 O 0.85669 0.97455 0.71705 1.00000
  O5 O 0.28867 0.75000 0.93600 1.00000
  O6 O 0.71133 0.25000 0.06400 1.00000
  O7 O 0.14331 0.02545 0.28295 1.00000
  O8 O 0.14331 0.47455 0.28295 1.00000
  O9 O 0.61229 0.75000 0.36683 1.00000
  O10 O 0.73836 0.25000 0.40912 1.00000
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