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Rb5Ca3Br12

Alexandria ALEX

Alex-ID: agm008570534 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Rb5Ca3Br12
Alex-ID
agm008570534
Elements
3
Sites
20
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
772.41
ų
Cell a
14.0753
Å
Cell b
14.0753
Å
Cell c
4.5020
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Ca3Br12
Rb
5.00 · 25.0%
Ca
3.00 · 15.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-1.7703
eV/atom
Corrected total energy
-66.3250
eV
Raw total energy
-66.3250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.8103
Total magnetisation
-0.0100
μB

Additional Information

Prototype ID

A3B5C12_5_spg189

Decomposition

RbBr3 Rb4CaBr6 RbCaBr3

Computed at

2024-03-03 04:19:33.740335

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: agm008570534).

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 agm008570534
data_agm008570534
_cell_length_a     14.07529
_cell_length_b     14.07529
_cell_length_c     4.50195
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       772.40670
_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 0.66667 0.33333 0.50000 1.00000
  Rb2 Rb 0.33333 0.66667 0.50000 1.00000
  Rb3 Rb 0.28342 0.00000 0.50000 1.00000
  Rb4 Rb 0.00000 0.28342 0.50000 1.00000
  Rb5 Rb 0.71658 0.71658 0.50000 1.00000
  Ca1 Ca 0.67194 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.67194 0.00000 1.00000
  Ca3 Ca 0.32806 0.32806 0.00000 1.00000
  Br1 Br 0.80948 0.00000 0.50000 1.00000
  Br2 Br 0.00000 0.80948 0.50000 1.00000
  Br3 Br 0.19052 0.19052 0.50000 1.00000
  Br4 Br 0.53582 0.00000 0.50000 1.00000
  Br5 Br 0.00000 0.53582 0.50000 1.00000
  Br6 Br 0.46418 0.46418 0.50000 1.00000
  Br7 Br 0.76304 0.55504 0.00000 1.00000
  Br8 Br 0.44496 0.20800 0.00000 1.00000
  Br9 Br 0.55504 0.76304 0.00000 1.00000
  Br10 Br 0.79200 0.23696 0.00000 1.00000
  Br11 Br 0.20800 0.44496 0.00000 1.00000
  Br12 Br 0.23696 0.79200 0.00000 1.00000
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