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RbCr2Cl7

Alexandria ALEX

Alex-ID: agm003508583 · Space group: Cmmm (#65)

Basic Information

Formula
RbCr2Cl7
Alex-ID
agm003508583
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
291.47
ų
Cell a
4.7475
Å
Cell b
9.6471
Å
Cell c
9.6471
Å
α angle
138.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCr2Cl7
Rb
1.00 · 10.0%
Cr
2.00 · 20.0%
Cl
7.00 · 70.0%

Energy & Stability

Energy above hull
0.2338
eV/atom
Formation energy
-1.4938
eV/atom
Corrected total energy
-43.9288
eV
Raw total energy
-43.9288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
5.9597
Total magnetisation
5.9619
μB

Additional Information

Prototype ID

AB2C7_246_spg65

Decomposition

Rb3Cr2Cl9 CrCl3

Computed at

2022-03-12 18:20:16.549343

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: agm003508583).

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 agm003508583
data_agm003508583
_cell_length_a     4.74751
_cell_length_b     9.64706
_cell_length_c     9.64708
_cell_angle_alpha  138.72414
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.47018
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.74806 0.25194 1.00000
  Cr2 Cr 0.50000 0.25194 0.74806 1.00000
  Cl1 Cl 0.00000 0.73518 0.26481 1.00000
  Cl2 Cl 0.00000 0.26482 0.73519 1.00000
  Cl3 Cl 0.50000 0.07960 0.39769 1.00000
  Cl4 Cl 0.50000 0.92040 0.60231 1.00000
  Cl5 Cl 0.50000 0.39769 0.07961 1.00000
  Cl6 Cl 0.50000 0.60231 0.92039 1.00000
  Cl7 Cl 0.50000 0.50000 0.50000 1.00000
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