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Rb2MoBr7

Alexandria ALEX

Alex-ID: agm004480271 · Space group: Fm-3m (#225)

Basic Information

Formula
Rb2MoBr7
Alex-ID
agm004480271
Elements
3
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
400.70
ų
Cell a
8.2565
Å
Cell b
8.2565
Å
Cell c
8.2846
Å
α angle
60.11
°
β angle
60.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MoBr7
Mo
1.00 · 10.0%
Br
7.00 · 70.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
-0.8491
eV/atom
Corrected total energy
-32.9674
eV
Raw total energy
-32.9674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
16.7411
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C7_21_spg225

Decomposition

RbBr3 Rb2MoBr6 MoBr5

Computed at

2017-08-18 18:27:33

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: agm004480271).

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 agm004480271
data_agm004480271
_cell_length_a     8.25651
_cell_length_b     8.25651
_cell_length_c     8.28462
_cell_angle_alpha  60.11218
_cell_angle_beta   60.11218
_cell_angle_gamma  90.00000
_cell_volume       400.69756
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.21624 0.21624 0.56752 1.00000
  Br3 Br 0.78376 0.78376 0.43248 1.00000
  Br4 Br 0.21770 0.21770 0.00000 1.00000
  Br5 Br 0.78230 0.78230 0.00000 1.00000
  Br6 Br 0.78230 0.21770 0.00000 1.00000
  Br7 Br 0.21770 0.78230 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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