Navigation

HEAS Data Platform · Materials Science Database

Rb2CrI6Br

Alexandria ALEX

Alex-ID: agm004479593 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2CrI6Br
Alex-ID
agm004479593
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
438.60
ų
Cell a
8.2828
Å
Cell b
8.2828
Å
Cell c
8.6703
Å
α angle
61.47
°
β angle
61.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CrI6Br
I
6.00 · 60.0%
Cr
1.00 · 10.0%
Br
1.00 · 10.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2019
eV/atom
Formation energy
-0.6254
eV/atom
Corrected total energy
-28.7858
eV
Raw total energy
-28.7858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
7.9381
Total magnetisation
3.6945
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Rb3Cr2Br9 CrI3 RbI3 RbI

Computed at

2017-08-17 02:49:43

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: agm004479593).

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 agm004479593
data_agm004479593
_cell_length_a     8.28284
_cell_length_b     8.28284
_cell_length_c     8.67025
_cell_angle_alpha  61.46739
_cell_angle_beta   61.46739
_cell_angle_gamma  90.00000
_cell_volume       438.59529
_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
  I1 I 0.28922 0.28922 0.42157 1.00000
  I2 I 0.71078 0.71078 0.57843 1.00000
  I3 I 0.26254 0.26254 0.00000 1.00000
  I4 I 0.73746 0.73746 0.00000 1.00000
  I5 I 0.73746 0.26254 0.00000 1.00000
  I6 I 0.26254 0.73746 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
Get direct link