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Rb2BaMgBr6

Alexandria ALEX

Alex-ID: agm004936656 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Rb2BaMgBr6
Alex-ID
agm004936656
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
754.46
ų
Cell a
7.9822
Å
Cell b
8.2670
Å
Cell c
11.4338
Å
α angle
90.00
°
β angle
90.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BaMgBr6
Rb
4.00 · 20.0%
Ba
2.00 · 10.0%
Mg
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-1.7820
eV/atom
Corrected total energy
-66.6196
eV
Raw total energy
-66.6196
eV

Electronic Structure

Indirect band gap
4.1912
eV
Direct band gap
4.2146
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_337_spg14

Decomposition

Rb2MgBr4 BaBr2

Computed at

2022-07-26 22:55:30.004006

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: agm004936656).

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 agm004936656
data_agm004936656
_cell_length_a     7.98224
_cell_length_b     8.26695
_cell_length_c     11.43383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.62292
_cell_angle_gamma  90.00000
_cell_volume       754.45963
_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 0.02121 0.93620 0.24819 1.00000
  Rb2 Rb 0.52121 0.56380 0.74819 1.00000
  Rb3 Rb 0.97879 0.06380 0.75181 1.00000
  Rb4 Rb 0.47879 0.43620 0.25181 1.00000
  Ba1 Ba 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.27474 0.68440 0.04610 1.00000
  Br2 Br 0.77474 0.81560 0.54610 1.00000
  Br3 Br 0.72526 0.31560 0.95390 1.00000
  Br4 Br 0.22526 0.18440 0.45390 1.00000
  Br5 Br 0.32013 0.72583 0.44812 1.00000
  Br6 Br 0.82013 0.77417 0.94812 1.00000
  Br7 Br 0.67987 0.27417 0.55188 1.00000
  Br8 Br 0.17987 0.22583 0.05188 1.00000
  Br9 Br 0.90642 0.52574 0.22675 1.00000
  Br10 Br 0.40642 0.97426 0.72675 1.00000
  Br11 Br 0.09358 0.47426 0.77325 1.00000
  Br12 Br 0.59358 0.02574 0.27325 1.00000
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