Navigation

HEAS Data Platform · Materials Science Database

Rb2MgNiCl6

Alexandria ALEX

Alex-ID: agm004931345 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2MgNiCl6
Alex-ID
agm004931345
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
513.04
ų
Cell a
7.1010
Å
Cell b
7.1010
Å
Cell c
12.4433
Å
α angle
73.42
°
β angle
73.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MgNiCl6
Rb
4.00 · 20.0%
Mg
2.00 · 10.0%
Ni
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-1.8692
eV/atom
Corrected total energy
-71.0584
eV
Raw total energy
-71.0584
eV

Electronic Structure

Indirect band gap
0.7340
eV
Direct band gap
0.7457
eV
DOS at Fermi level
-0.5836
Total magnetisation
3.9446
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

RbNiCl3 RbMgCl3

Computed at

2023-01-13 17:50:34.629705

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: agm004931345).

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 agm004931345
data_agm004931345
_cell_length_a     7.10097
_cell_length_b     7.10097
_cell_length_c     12.44327
_cell_angle_alpha  73.42121
_cell_angle_beta   73.42121
_cell_angle_gamma  60.00000
_cell_volume       513.03588
_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 0.87464 0.87464 0.37608 1.00000
  Rb2 Rb 0.12536 0.12536 0.62392 1.00000
  Rb3 Rb 0.70794 0.70794 0.87619 1.00000
  Rb4 Rb 0.29206 0.29206 0.12381 1.00000
  Mg1 Mg 0.58676 0.58676 0.23972 1.00000
  Mg2 Mg 0.41324 0.41324 0.76028 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.85465 0.38490 0.37556 1.00000
  Cl2 Cl 0.38490 0.85465 0.37556 1.00000
  Cl3 Cl 0.38490 0.38490 0.37556 1.00000
  Cl4 Cl 0.14535 0.61510 0.62444 1.00000
  Cl5 Cl 0.61510 0.14535 0.62444 1.00000
  Cl6 Cl 0.61510 0.61510 0.62444 1.00000
  Cl7 Cl 0.71569 0.20208 0.88014 1.00000
  Cl8 Cl 0.20208 0.71569 0.88014 1.00000
  Cl9 Cl 0.20208 0.20208 0.88014 1.00000
  Cl10 Cl 0.28431 0.79792 0.11986 1.00000
  Cl11 Cl 0.79792 0.28431 0.11986 1.00000
  Cl12 Cl 0.79792 0.79792 0.11986 1.00000
Get direct link