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RbCu2MoBr8

Alexandria ALEX

Alex-ID: agm004907652 · Space group: P-1 (#2)

Basic Information

Formula
RbCu2MoBr8
Alex-ID
agm004907652
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
402.89
ų
Cell a
6.5706
Å
Cell b
7.3603
Å
Cell c
9.8169
Å
α angle
58.85
°
β angle
83.28
°
γ angle
89.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCu2MoBr8
Rb
1.00 · 8.3%
Cu
2.00 · 16.7%
Mo
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.6232
eV/atom
Corrected total energy
-40.9796
eV
Raw total energy
-40.9796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
8.9915
Total magnetisation
0.9935
μB

Additional Information

Prototype ID

ABC2D8_368_spg2

Decomposition

Rb2MoBr6 MoBr4 MoBr5 Cu3Br4

Computed at

2023-01-08 16:23:41.712198

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: agm004907652).

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 agm004907652
data_agm004907652
_cell_length_a     6.57065
_cell_length_b     7.36035
_cell_length_c     9.81692
_cell_angle_alpha  58.84760
_cell_angle_beta   83.27949
_cell_angle_gamma  89.24401
_cell_volume       402.88562
_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
  Cu1 Cu 0.52814 0.35329 0.67771 1.00000
  Cu2 Cu 0.47186 0.64671 0.32229 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.10334 0.72291 0.27693 1.00000
  Br2 Br 0.67041 0.77588 0.06448 1.00000
  Br3 Br 0.82449 0.20232 0.11716 1.00000
  Br4 Br 0.89666 0.27709 0.72307 1.00000
  Br5 Br 0.32959 0.22412 0.93552 1.00000
  Br6 Br 0.17551 0.79768 0.88284 1.00000
  Br7 Br 0.51413 0.74135 0.52029 1.00000
  Br8 Br 0.48587 0.25865 0.47971 1.00000
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