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Rb4HoCl7

Alexandria ALEX

Alex-ID: agm006069232 · Space group: C2/m (#12)

Basic Information

Formula
Rb4HoCl7
Alex-ID
agm006069232
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
479.70
ų
Cell a
5.3059
Å
Cell b
8.7503
Å
Cell c
12.5184
Å
α angle
60.29
°
β angle
77.76
°
γ angle
72.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4HoCl7
Rb
4.00 · 33.3%
Ho
1.00 · 8.3%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-2.4096
eV/atom
Corrected total energy
-46.1413
eV
Raw total energy
-46.1413
eV

Electronic Structure

Indirect band gap
4.5566
eV
Direct band gap
4.5635
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3362
μB

Additional Information

Prototype ID

AB4C7_212_spg12

Decomposition

Rb3HoCl6 RbCl

Computed at

2023-08-13 07:09:57.810458

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: agm006069232).

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 agm006069232
data_agm006069232
_cell_length_a     5.30589
_cell_length_b     8.75035
_cell_length_c     12.51837
_cell_angle_alpha  60.28751
_cell_angle_beta   77.76488
_cell_angle_gamma  72.35122
_cell_volume       479.69674
_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 0.50978 0.68059 0.29984 1.00000
  Rb2 Rb 0.49022 0.31941 0.70016 1.00000
  Rb3 Rb 0.75298 0.81371 0.68034 1.00000
  Rb4 Rb 0.24702 0.18629 0.31966 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.89308 0.35249 0.86135 1.00000
  Cl2 Cl 0.10692 0.64751 0.13865 1.00000
  Cl3 Cl 0.11487 0.97708 0.79319 1.00000
  Cl4 Cl 0.88513 0.02292 0.20681 1.00000
  Cl5 Cl 0.35447 0.75312 0.53794 1.00000
  Cl6 Cl 0.50000 0.00000 0.00000 1.00000
  Cl7 Cl 0.64553 0.24688 0.46206 1.00000
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