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RbMn(CdBr4)2

Alexandria ALEX

Alex-ID: agm004907342 · Space group: P-1 (#2)

Basic Information

Formula
RbMn(CdBr4)2
Alex-ID
agm004907342
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
424.21
ų
Cell a
6.8065
Å
Cell b
6.7147
Å
Cell c
9.9794
Å
α angle
87.67
°
β angle
82.55
°
γ angle
69.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMn(CdBr4)2
Rb
1.00 · 8.3%
Mn
1.00 · 8.3%
Cd
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.8947
eV/atom
Corrected total energy
-36.1031
eV
Raw total energy
-36.1031
eV

Electronic Structure

Indirect band gap
0.4148
eV
Direct band gap
0.4776
eV
DOS at Fermi level
0.0218
Total magnetisation
3.9980
μB

Additional Information

Prototype ID

ABC2D8_408_spg2

Decomposition

Rb2MnBr6 MnBr2 CdBr2

Computed at

2023-01-01 22:25:41.362687

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: agm004907342).

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 agm004907342
data_agm004907342
_cell_length_a     6.80653
_cell_length_b     6.71468
_cell_length_c     9.97943
_cell_angle_alpha  87.66775
_cell_angle_beta   82.54673
_cell_angle_gamma  69.72264
_cell_volume       424.21093
_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
  Cd1 Cd 0.37249 0.36184 0.79264 1.00000
  Cd2 Cd 0.62751 0.63816 0.20736 1.00000
  Br1 Br 0.22163 0.72385 0.18999 1.00000
  Br2 Br 0.78904 0.76947 0.97594 1.00000
  Br3 Br 0.73966 0.19359 0.18869 1.00000
  Br4 Br 0.77837 0.27615 0.81001 1.00000
  Br5 Br 0.21096 0.23053 0.02406 1.00000
  Br6 Br 0.26034 0.80641 0.81131 1.00000
  Br7 Br 0.70166 0.67667 0.44619 1.00000
  Br8 Br 0.29834 0.32333 0.55381 1.00000
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