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RbMg(CrI4)2

Alexandria ALEX

Alex-ID: agm004895482 · Space group: R-3 (#148)

Basic Information

Formula
RbMg(CrI4)2
Alex-ID
agm004895482
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
496.24
ų
Cell a
7.4546
Å
Cell b
7.4546
Å
Cell c
11.1736
Å
α angle
70.51
°
β angle
70.51
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMg(CrI4)2
Rb
1.00 · 8.3%
Mg
1.00 · 8.3%
Cr
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1731
eV/atom
Formation energy
-0.5698
eV/atom
Corrected total energy
-41.0470
eV
Raw total energy
-41.0470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
10.2590
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

Rb2MgI4 MgI2 Cr CrI3

Computed at

2023-01-01 22:22:44.538110

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: agm004895482).

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 agm004895482
data_agm004895482
_cell_length_a     7.45455
_cell_length_b     7.45455
_cell_length_c     11.17364
_cell_angle_alpha  70.51394
_cell_angle_beta   70.51394
_cell_angle_gamma  60.00000
_cell_volume       496.24410
_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 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.26090 0.26090 0.21731 1.00000
  Cr2 Cr 0.73910 0.73910 0.78269 1.00000
  I1 I 0.17727 0.17727 0.46818 1.00000
  I2 I 0.63139 0.27048 0.16939 1.00000
  I3 I 0.82273 0.82273 0.53182 1.00000
  I4 I 0.92874 0.63139 0.16939 1.00000
  I5 I 0.07126 0.36861 0.83061 1.00000
  I6 I 0.27048 0.92874 0.16939 1.00000
  I7 I 0.72952 0.07126 0.83061 1.00000
  I8 I 0.36861 0.72952 0.83061 1.00000
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