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Rb(MoBr4)2

Alexandria ALEX

Alex-ID: agm005995259 · Space group: C2/m (#12)

Basic Information

Formula
Rb(MoBr4)2
Alex-ID
agm005995259
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.65
ų
Cell a
5.2251
Å
Cell b
9.2196
Å
Cell c
10.5488
Å
α angle
129.14
°
β angle
104.23
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(MoBr4)2
Rb
1.00 · 9.1%
Mo
2.00 · 18.2%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1176
eV/atom
Formation energy
-0.6521
eV/atom
Corrected total energy
-43.1861
eV
Raw total energy
-43.1861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
9.2760
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C8_367_spg12

Decomposition

MoBr4 Rb2MoBr6 MoBr2

Computed at

2023-09-25 03:35:29

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: agm005995259).

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 agm005995259
data_agm005995259
_cell_length_a     5.22513
_cell_length_b     9.21957
_cell_length_c     10.54883
_cell_angle_alpha  129.14439
_cell_angle_beta   104.23421
_cell_angle_gamma  90.07374
_cell_volume       373.64702
_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 0.99999 1.00000
  Mo1 Mo 0.38661 0.45036 0.77275 1.00000
  Mo2 Mo 0.61339 0.54964 0.22723 1.00000
  Br1 Br 0.09043 0.49663 0.18127 1.00000
  Br2 Br 0.90957 0.50337 0.81869 1.00000
  Br3 Br 0.55992 0.74418 0.12012 1.00000
  Br4 Br 0.23711 0.15367 0.47289 1.00000
  Br5 Br 0.36377 0.68654 0.72534 1.00000
  Br6 Br 0.44008 0.25583 0.87987 1.00000
  Br7 Br 0.76290 0.84632 0.52709 1.00000
  Br8 Br 0.63623 0.31346 0.27465 1.00000
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