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RbMn(CuCl4)2

Alexandria ALEX

Alex-ID: agm004882710 · Space group: P-1 (#2)

Basic Information

Formula
RbMn(CuCl4)2
Alex-ID
agm004882710
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
334.86
ų
Cell a
6.0725
Å
Cell b
6.9379
Å
Cell c
9.2370
Å
α angle
60.25
°
β angle
84.79
°
γ angle
92.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMn(CuCl4)2
Rb
1.00 · 8.3%
Mn
1.00 · 8.3%
Cu
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-1.2831
eV/atom
Corrected total energy
-43.8855
eV
Raw total energy
-43.8855
eV

Electronic Structure

Indirect band gap
0.0190
eV
Direct band gap
0.1288
eV
DOS at Fermi level
3.4545
Total magnetisation
4.0695
μB

Additional Information

Prototype ID

ABC2D8_310_spg2

Decomposition

MnCl3 Rb2MnCl6 Cu3Cl4 CuCl2

Computed at

2022-12-20 17:36:03.662812

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: agm004882710).

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 agm004882710
data_agm004882710
_cell_length_a     6.07252
_cell_length_b     6.93791
_cell_length_c     9.23701
_cell_angle_alpha  60.24621
_cell_angle_beta   84.79388
_cell_angle_gamma  92.25351
_cell_volume       334.85719
_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 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50134 0.32580 0.68933 1.00000
  Cu2 Cu 0.49866 0.67420 0.31067 1.00000
  Cl1 Cl 0.12405 0.75138 0.25518 1.00000
  Cl2 Cl 0.68838 0.75200 0.06553 1.00000
  Cl3 Cl 0.82195 0.16504 0.12618 1.00000
  Cl4 Cl 0.87595 0.24862 0.74482 1.00000
  Cl5 Cl 0.31162 0.24800 0.93447 1.00000
  Cl6 Cl 0.17805 0.83496 0.87382 1.00000
  Cl7 Cl 0.48931 0.71470 0.53764 1.00000
  Cl8 Cl 0.51069 0.28530 0.46236 1.00000
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