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Rb2MoBr

Alexandria ALEX

Alex-ID: agm002804483 · Space group: I-42d (#122)

Basic Information

Formula
Rb2MoBr
Alex-ID
agm002804483
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
451.91
ų
Cell a
12.8884
Å
Cell b
12.8884
Å
Cell c
9.5108
Å
α angle
47.35
°
β angle
47.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MoBr
Mo
2.00 · 25.0%
Br
2.00 · 25.0%
Rb
4.00 · 50.0%

Energy & Stability

Energy above hull
1.4225
eV/atom
Formation energy
0.5480
eV/atom
Corrected total energy
-24.4941
eV
Raw total energy
-24.4941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.6504
Total magnetisation
8.8669
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Rb Mo RbBr

Computed at

2016-12-26 03:38:17

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: agm002804483).

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 agm002804483
data_agm002804483
_cell_length_a     12.88835
_cell_length_b     12.88835
_cell_length_c     9.51085
_cell_angle_alpha  47.34669
_cell_angle_beta   47.34669
_cell_angle_gamma  90.00000
_cell_volume       451.91047
_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
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.46431 0.12500 0.25000 1.00000
  Rb2 Rb 0.28569 0.62500 0.25000 1.00000
  Rb3 Rb 0.37500 0.53569 0.75000 1.00000
  Rb4 Rb 0.87500 0.71431 0.75000 1.00000
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