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Rb2Ho(InBr3)2

Alexandria ALEX

Alex-ID: agm004583005 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Ho(InBr3)2
Alex-ID
agm004583005
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
504.33
ų
Cell a
8.3515
Å
Cell b
8.3515
Å
Cell c
10.3847
Å
α angle
105.00
°
β angle
105.00
°
γ angle
123.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ho(InBr3)2
Rb
2.00 · 18.2%
Ho
1.00 · 9.1%
In
2.00 · 18.2%
Br
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1482
eV/atom
Formation energy
-1.3185
eV/atom
Corrected total energy
-36.5940
eV
Raw total energy
-36.5940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0648
eV
DOS at Fermi level
2.7076
Total magnetisation
0.1356
μB

Additional Information

Prototype ID

AB2C2D6_384_spg12

Decomposition

Rb2HoInBr6 In

Computed at

2022-06-23 07:59:00.909598

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: agm004583005).

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 agm004583005
data_agm004583005
_cell_length_a     8.35155
_cell_length_b     8.35155
_cell_length_c     10.38466
_cell_angle_alpha  105.00301
_cell_angle_beta   105.00301
_cell_angle_gamma  123.64171
_cell_volume       504.32629
_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 0.33202 0.66798 0.50000 1.00000
  Rb2 Rb 0.66798 0.33202 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  In1 In 0.75331 0.24669 0.00000 1.00000
  In2 In 0.24669 0.75331 0.00000 1.00000
  Br1 Br 0.84694 0.84694 0.68535 1.00000
  Br2 Br 0.13790 0.41095 0.69356 1.00000
  Br3 Br 0.15306 0.15306 0.31465 1.00000
  Br4 Br 0.41095 0.13790 0.69356 1.00000
  Br5 Br 0.86210 0.58905 0.30644 1.00000
  Br6 Br 0.58905 0.86210 0.30644 1.00000
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