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Rb2FeI3Cl

Alexandria ALEX

Alex-ID: agm011689796 · Space group: Amm2 (#38)

Basic Information

Formula
Rb2FeI3Cl
Alex-ID
agm011689796
Elements
4
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
314.98
ų
Cell a
8.1868
Å
Cell b
8.1868
Å
Cell c
4.7149
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2FeI3Cl
Rb
2.00 · 28.6%
Fe
1.00 · 14.3%
I
3.00 · 42.9%
Cl
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-1.0508
eV/atom
Corrected total energy
-23.6574
eV
Raw total energy
-23.6574
eV

Electronic Structure

Indirect band gap
0.2021
eV
Direct band gap
0.2761
eV
DOS at Fermi level
1.1637
Total magnetisation
4.0028
μB

Additional Information

Prototype ID

ABC2D3_77_spg38

Decomposition

Rb3(FeCl4)2 FeI2 RbI Fe

Computed at

2024-04-21 14:12:04.254107

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: agm011689796).

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 agm011689796
data_agm011689796
_cell_length_a     8.18681
_cell_length_b     8.18681
_cell_length_c     4.71488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  94.62432
_cell_volume       314.98128
_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 0.97758 0.48260 0.00000 1.00000
  Rb2 Rb 0.51740 0.02242 0.00000 1.00000
  Fe1 Fe 0.99534 0.00466 0.50000 1.00000
  I1 I 0.21923 0.78077 0.50000 1.00000
  I2 I 0.74799 0.75705 0.50000 1.00000
  I3 I 0.24295 0.25201 0.50000 1.00000
  Cl1 Cl 0.79952 0.20048 0.50000 1.00000
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