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Rb2HoBr6

Alexandria ALEX

Alex-ID: agm003487600 · Space group: P-62m (#189)

Basic Information

Formula
Rb2HoBr6
Alex-ID
agm003487600
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
303.31
ų
Cell a
4.5191
Å
Cell b
8.7896
Å
Cell c
8.8103
Å
α angle
119.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HoBr6
Rb
2.00 · 22.2%
Ho
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1570
eV/atom
Formation energy
-1.4872
eV/atom
Corrected total energy
-29.9361
eV
Raw total energy
-29.9361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
9.6811
Total magnetisation
1.0518
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

RbBr3 Rb3HoBr6 HoBr3

Computed at

2022-02-23 13:31:11.979796

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: agm003487600).

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 agm003487600
data_agm003487600
_cell_length_a     4.51910
_cell_length_b     8.78964
_cell_length_c     8.81026
_cell_angle_alpha  119.92260
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.30545
_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 0.33235 0.66595 1.00000
  Rb2 Rb 0.00000 0.66640 0.33405 1.00000
  Ho1 Ho 0.50000 0.00086 0.00000 1.00000
  Br1 Br 0.50000 0.65690 0.00000 1.00000
  Br2 Br 0.50000 0.34341 0.34412 1.00000
  Br3 Br 0.50000 0.99930 0.65588 1.00000
  Br4 Br 0.00000 0.22900 1.00000 1.00000
  Br5 Br 0.00000 0.77206 0.77232 1.00000
  Br6 Br 0.00000 0.99974 0.22768 1.00000
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