Navigation

HEAS Data Platform · Materials Science Database

Rb2CoI4

Alexandria ALEX

Alex-ID: agm003215367 · Space group: P2_1/m (#11)

Basic Information

Formula
Rb2CoI4
Alex-ID
agm003215367
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
646.04
ų
Cell a
8.2399
Å
Cell b
7.9347
Å
Cell c
10.4383
Å
α angle
71.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CoI4
Rb
4.00 · 28.6%
Co
2.00 · 14.3%
I
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.8786
eV/atom
Corrected total energy
-42.8198
eV
Raw total energy
-42.8198
eV

Electronic Structure

Indirect band gap
0.6520
eV
Direct band gap
0.6815
eV
DOS at Fermi level
-0.6934
Total magnetisation
6.0005
μB

Additional Information

Prototype ID

AB2C4_206_spg11

Decomposition

CoI3 Co RbI

Computed at

2021-12-04 23:48:25.817632

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: agm003215367).

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 agm003215367
data_agm003215367
_cell_length_a     8.23988
_cell_length_b     7.93470
_cell_length_c     10.43827
_cell_angle_alpha  71.19723
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       646.04283
_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 0.25000 0.70985 0.95714 1.00000
  Rb2 Rb 0.75000 0.29015 0.04286 1.00000
  Rb3 Rb 0.75000 0.21461 0.57801 1.00000
  Rb4 Rb 0.25000 0.78539 0.42199 1.00000
  Co1 Co 0.75000 0.70311 0.21009 1.00000
  Co2 Co 0.25000 0.29689 0.78991 1.00000
  I1 I 0.25000 0.13397 0.04855 1.00000
  I2 I 0.75000 0.86603 0.95145 1.00000
  I3 I 0.25000 0.09008 0.64201 1.00000
  I4 I 0.75000 0.90992 0.35799 1.00000
  I5 I 0.00116 0.50586 0.72941 1.00000
  I6 I 0.50116 0.49414 0.27059 1.00000
  I7 I 0.99884 0.49414 0.27059 1.00000
  I8 I 0.49884 0.50586 0.72941 1.00000
Get direct link