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Ba(Ni4Se3)2

Alexandria ALEX

Alex-ID: agm071586166 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ba(Ni4Se3)2
Alex-ID
agm071586166
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
280.92
ų
Cell a
6.6772
Å
Cell b
6.6772
Å
Cell c
6.6772
Å
α angle
100.40
°
β angle
100.40
°
γ angle
100.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Ni4Se3)2
Ba
1.00 · 6.7%
Ni
8.00 · 53.3%
Se
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-0.4117
eV/atom
Corrected total energy
-75.3132
eV
Raw total energy
-75.3132
eV

Electronic Structure

Indirect band gap
0.0477
eV
Direct band gap
0.0681
eV
DOS at Fermi level
7.9195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Ni3Se2 Ni BaSe

Computed at

2024-10-06 21:30:48.440469

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: agm071586166).

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 agm071586166
data_agm071586166
_cell_length_a     6.67719
_cell_length_b     6.67719
_cell_length_c     6.67719
_cell_angle_alpha  100.40186
_cell_angle_beta   100.40186
_cell_angle_gamma  100.40186
_cell_volume       280.91883
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.62927 0.62927 0.62927 1.00000
  Ni2 Ni 0.37073 0.37073 0.37073 1.00000
  Ni3 Ni 0.38190 0.43238 0.81373 1.00000
  Ni4 Ni 0.43238 0.81373 0.38190 1.00000
  Ni5 Ni 0.81373 0.38190 0.43238 1.00000
  Ni6 Ni 0.61810 0.56762 0.18627 1.00000
  Ni7 Ni 0.56762 0.18627 0.61810 1.00000
  Ni8 Ni 0.18627 0.61810 0.56762 1.00000
  Se1 Se 0.89419 0.74653 0.46048 1.00000
  Se2 Se 0.74653 0.46048 0.89419 1.00000
  Se3 Se 0.46048 0.89419 0.74653 1.00000
  Se4 Se 0.10581 0.25347 0.53952 1.00000
  Se5 Se 0.25347 0.53952 0.10581 1.00000
  Se6 Se 0.53952 0.10581 0.25347 1.00000
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