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Rb2Ac(BrCl)3

Alexandria ALEX

Alex-ID: agm004505347 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Rb2Ac(BrCl)3
Alex-ID
agm004505347
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
303.56
ų
Cell a
4.6037
Å
Cell b
8.7257
Å
Cell c
8.7257
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ac(BrCl)3
Rb
2.00 · 22.2%
Ac
1.00 · 11.1%
Br
3.00 · 33.3%
Cl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
-1.9858
eV/atom
Corrected total energy
-32.6960
eV
Raw total energy
-32.6960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1570
Total magnetisation
1.1419
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Rb2AcCl5 Rb2AcBr5 RbBr3 AcCl3

Computed at

2022-06-17 23:30:37.534909

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: agm004505347).

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 agm004505347
data_agm004505347
_cell_length_a     4.60368
_cell_length_b     8.72574
_cell_length_c     8.72574
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.55673
_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 0.50000 0.33333 0.66667 1.00000
  Rb2 Rb 0.50000 0.66667 0.33333 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.36757 1.00000
  Br2 Br 0.00000 0.63243 0.63243 1.00000
  Br3 Br 0.00000 0.36757 0.00000 1.00000
  Cl1 Cl 0.50000 0.76850 0.00000 1.00000
  Cl2 Cl 0.50000 0.23150 0.23150 1.00000
  Cl3 Cl 0.50000 0.00000 0.76850 1.00000
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