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RbNiSe2

Alexandria ALEX

Alex-ID: agm005669566 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
RbNiSe2
Alex-ID
agm005669566
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
291.96
ų
Cell a
6.0829
Å
Cell b
6.9741
Å
Cell c
7.5243
Å
α angle
90.00
°
β angle
113.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNiSe2
Rb
2.00 · 25.0%
Ni
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.5568
eV/atom
Corrected total energy
-31.9199
eV
Raw total energy
-31.9199
eV

Electronic Structure

Indirect band gap
0.0287
eV
Direct band gap
0.0396
eV
DOS at Fermi level
4.7751
Total magnetisation
1.9906
μB

Additional Information

Prototype ID

ABC2_7981_spg63

Decomposition

Rb2Se3 Rb2Ni3Se4 Ni3Se4

Computed at

2023-07-13 01:49:01.161473

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: agm005669566).

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 agm005669566
data_agm005669566
_cell_length_a     6.08292
_cell_length_b     6.97414
_cell_length_c     7.52428
_cell_angle_alpha  90.00000
_cell_angle_beta   113.84219
_cell_angle_gamma  90.00000
_cell_volume       291.96348
_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
  Rb1 Rb 0.66319 0.75000 0.32639 1.00000
  Rb2 Rb 0.33681 0.25000 0.67361 1.00000
  Ni1 Ni 0.00027 0.25000 0.00055 1.00000
  Ni2 Ni 0.99973 0.75000 0.99945 1.00000
  Se1 Se 0.11063 0.50000 0.22127 1.00000
  Se2 Se 0.88937 0.50000 0.77873 1.00000
  Se3 Se 0.11063 1.00000 0.22127 1.00000
  Se4 Se 0.88937 0.00000 0.77873 1.00000
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