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LaNiSe2ClO6

Alexandria ALEX

Alex-ID: agm010903602 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LaNiSe2ClO6
Alex-ID
agm010903602
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
375.26
ų
Cell a
7.3122
Å
Cell b
7.5498
Å
Cell c
8.1109
Å
α angle
86.88
°
β angle
107.40
°
γ angle
118.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNiSe2ClO6
La
2.00 · 9.1%
Ni
2.00 · 9.1%
Se
4.00 · 18.2%
Cl
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.8846
eV/atom
Corrected total energy
-138.8531
eV
Raw total energy
-126.0976
eV

Electronic Structure

Indirect band gap
3.3614
eV
Direct band gap
3.3682
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9144
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

La2(SeO3)3 NiSeO3 NiCl2

Computed at

2024-05-10 11:40:20.265829

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: agm010903602).

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 agm010903602
data_agm010903602
_cell_length_a     7.31217
_cell_length_b     7.54984
_cell_length_c     8.11091
_cell_angle_alpha  86.87949
_cell_angle_beta   107.40165
_cell_angle_gamma  118.00758
_cell_volume       375.26433
_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
  La1 La 0.82544 0.17107 0.46673 1.00000
  La2 La 0.17456 0.82893 0.53327 1.00000
  Ni1 Ni 0.15530 0.90308 0.99888 1.00000
  Ni2 Ni 0.84470 0.09692 0.00112 1.00000
  Se1 Se 0.84192 0.51571 0.15764 1.00000
  Se2 Se 0.15808 0.48429 0.84236 1.00000
  Se3 Se 0.68480 0.73934 0.67940 1.00000
  Se4 Se 0.31520 0.26066 0.32060 1.00000
  Cl1 Cl 0.39268 0.12723 0.84471 1.00000
  Cl2 Cl 0.60732 0.87277 0.15529 1.00000
  O1 O 0.08098 0.67212 0.82709 1.00000
  O2 O 0.17561 0.49060 0.63343 1.00000
  O3 O 0.45357 0.12429 0.39024 1.00000
  O4 O 0.91902 0.32788 0.17291 1.00000
  O5 O 0.12286 0.13232 0.42442 1.00000
  O6 O 0.16842 0.15145 0.10760 1.00000
  O7 O 0.09112 0.73617 0.20176 1.00000
  O8 O 0.82439 0.50940 0.36657 1.00000
  O9 O 0.90888 0.26383 0.79824 1.00000
  O10 O 0.54643 0.87571 0.60976 1.00000
  O11 O 0.83158 0.84855 0.89240 1.00000
  O12 O 0.87714 0.86768 0.57558 1.00000
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