Navigation

HEAS Data Platform · Materials Science Database

Rb3Zr2NiSe6

Alexandria ALEX

Alex-ID: agm004635956 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Zr2NiSe6
Alex-ID
agm004635956
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.63
ų
Cell a
6.9216
Å
Cell b
6.9216
Å
Cell c
8.2268
Å
α angle
98.09
°
β angle
98.09
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Zr2NiSe6
Rb
3.00 · 25.0%
Zr
2.00 · 16.7%
Ni
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1687
eV/atom
Formation energy
-1.0564
eV/atom
Corrected total energy
-59.4030
eV
Raw total energy
-59.4030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
6.0250
Total magnetisation
1.0084
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

Rb2ZrSe3 RbZrNiSe3

Computed at

2022-06-28 05:38:48.590420

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: agm004635956).

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 agm004635956
data_agm004635956
_cell_length_a     6.92165
_cell_length_b     6.92165
_cell_length_c     8.22684
_cell_angle_alpha  98.09085
_cell_angle_beta   98.09085
_cell_angle_gamma  119.97386
_cell_volume       327.63183
_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 0.16733 0.83267 0.50000 1.00000
  Rb2 Rb 0.83267 0.16733 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.33358 0.66642 0.00000 1.00000
  Zr2 Zr 0.66642 0.33358 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93897 0.61174 0.81668 1.00000
  Se2 Se 0.73339 0.73339 0.18450 1.00000
  Se3 Se 0.06103 0.38826 0.18332 1.00000
  Se4 Se 0.61174 0.93897 0.81668 1.00000
  Se5 Se 0.26661 0.26661 0.81550 1.00000
  Se6 Se 0.38826 0.06103 0.18332 1.00000
Get direct link