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RbMgCrBr6

Alexandria ALEX

Alex-ID: agm005084875 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
RbMgCrBr6
Alex-ID
agm005084875
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
312.71
ų
Cell a
6.8006
Å
Cell b
6.8004
Å
Cell c
7.8082
Å
α angle
90.00
°
β angle
90.00
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMgCrBr6
Rb
1.00 · 11.1%
Mg
1.00 · 11.1%
Cr
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-1.2253
eV/atom
Corrected total energy
-33.2505
eV
Raw total energy
-33.2505
eV

Electronic Structure

Indirect band gap
1.5293
eV
Direct band gap
1.5501
eV
DOS at Fermi level
-0.0001
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Rb3Cr2Br9 MgBr2 CrBr3

Computed at

2022-12-16 20:19:40.330117

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: agm005084875).

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 agm005084875
data_agm005084875
_cell_length_a     6.80056
_cell_length_b     6.80036
_cell_length_c     7.80824
_cell_angle_alpha  89.99897
_cell_angle_beta   89.99595
_cell_angle_gamma  59.99482
_cell_volume       312.70688
_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 0.99995 0.00002 0.99999 1.00000
  Mg1 Mg 0.33330 0.33335 0.49999 1.00000
  Cr1 Cr 0.66667 0.66664 0.49999 1.00000
  Br1 Br 0.98310 0.37808 0.31085 1.00000
  Br2 Br 0.37804 0.98313 0.68911 1.00000
  Br3 Br 0.63876 0.37812 0.68913 1.00000
  Br4 Br 0.98306 0.63883 0.68913 1.00000
  Br5 Br 0.37808 0.63880 0.31086 1.00000
  Br6 Br 0.63879 0.98309 0.31086 1.00000
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