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Rb2Mn(BrCl2)2

Alexandria ALEX

Alex-ID: agm004565286 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2Mn(BrCl2)2
Alex-ID
agm004565286
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
274.99
ų
Cell a
7.2744
Å
Cell b
7.2744
Å
Cell c
7.2744
Å
α angle
91.21
°
β angle
119.30
°
γ angle
119.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mn(BrCl2)2
Rb
2.00 · 22.2%
Mn
1.00 · 11.1%
Br
2.00 · 22.2%
Cl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.5918
eV/atom
Corrected total energy
-33.7922
eV
Raw total energy
-33.7922
eV

Electronic Structure

Indirect band gap
0.8659
eV
Direct band gap
0.9547
eV
DOS at Fermi level
-0.0487
Total magnetisation
3.0223
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Rb2MnBr6 Rb2MnCl6

Computed at

2022-06-19 11:59:11.600448

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: agm004565286).

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 agm004565286
data_agm004565286
_cell_length_a     7.27436
_cell_length_b     7.27436
_cell_length_c     7.27436
_cell_angle_alpha  91.21394
_cell_angle_beta   119.30162
_cell_angle_gamma  119.30162
_cell_volume       274.99413
_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 0.50000 0.75000 0.25000 1.00000
  Rb2 Rb 0.50000 0.25000 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 1.00000 0.75634 0.75634 1.00000
  Br2 Br 0.00000 0.24366 0.24366 1.00000
  Cl1 Cl 0.00000 0.77984 0.22016 1.00000
  Cl2 Cl 0.55968 0.77984 0.77984 1.00000
  Cl3 Cl 0.00000 0.22016 0.77984 1.00000
  Cl4 Cl 0.44032 0.22016 0.22016 1.00000
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