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Ba6NiSe2I3

Alexandria ALEX

Alex-ID: agm004635996 · Space group: C2/m (#12)

Basic Information

Formula
Ba6NiSe2I3
Alex-ID
agm004635996
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
499.45
ų
Cell a
8.3125
Å
Cell b
8.3125
Å
Cell c
8.7913
Å
α angle
99.08
°
β angle
99.08
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6NiSe2I3
Ba
6.00 · 50.0%
Ni
1.00 · 8.3%
Se
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-1.3373
eV/atom
Corrected total energy
-44.9991
eV
Raw total energy
-44.9991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
5.6881
Total magnetisation
2.9841
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ba6Ni Ba2Ni2I Ba2SeI BaI2

Computed at

2022-06-28 05:55:42.764468

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: agm004635996).

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 agm004635996
data_agm004635996
_cell_length_a     8.31254
_cell_length_b     8.31254
_cell_length_c     8.79130
_cell_angle_alpha  99.08217
_cell_angle_beta   99.08217
_cell_angle_gamma  119.95350
_cell_volume       499.44686
_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
  Ba1 Ba 0.93216 0.61632 0.79677 1.00000
  Ba2 Ba 0.75127 0.75127 0.20618 1.00000
  Ba3 Ba 0.06784 0.38368 0.20323 1.00000
  Ba4 Ba 0.61632 0.93216 0.79677 1.00000
  Ba5 Ba 0.24873 0.24873 0.79382 1.00000
  Ba6 Ba 0.38368 0.06784 0.20323 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33361 0.66639 0.00000 1.00000
  Se2 Se 0.66639 0.33361 0.00000 1.00000
  I1 I 0.17299 0.82701 0.50000 1.00000
  I2 I 0.82701 0.17299 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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