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Ni2BiSe3

Alexandria ALEX

Alex-ID: agm005697858 · Space group: R-3m (#166)

Basic Information

Formula
Ni2BiSe3
Alex-ID
agm005697858
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
247.04
ų
Cell a
7.0491
Å
Cell b
7.0491
Å
Cell c
7.0370
Å
α angle
59.94
°
β angle
59.94
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2BiSe3
Ni
4.00 · 33.3%
Bi
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-0.2233
eV/atom
Corrected total energy
-54.5206
eV
Raw total energy
-54.5206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2203_spg166

Decomposition

Ni3Se2 Ni3Se4 Bi2Se3

Computed at

2023-08-23 06:11:07.891726

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: agm005697858).

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 agm005697858
data_agm005697858
_cell_length_a     7.04911
_cell_length_b     7.04911
_cell_length_c     7.03699
_cell_angle_alpha  59.94299
_cell_angle_beta   59.94299
_cell_angle_gamma  60.00000
_cell_volume       247.03895
_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 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.22485 0.22485 0.32546 1.00000
  Bi2 Bi 0.77515 0.77515 0.67454 1.00000
  Se1 Se 0.26290 0.76008 0.21694 1.00000
  Se2 Se 0.23992 0.73710 0.78306 1.00000
  Se3 Se 0.76008 0.26290 0.21694 1.00000
  Se4 Se 0.76008 0.76008 0.21694 1.00000
  Se5 Se 0.73710 0.23992 0.78306 1.00000
  Se6 Se 0.23992 0.23992 0.78306 1.00000
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