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RbHoSCl2O3

Alexandria ALEX

Alex-ID: agm010877477 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbHoSCl2O3
Alex-ID
agm010877477
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
383.95
ų
Cell a
6.4795
Å
Cell b
6.9326
Å
Cell c
8.9068
Å
α angle
99.37
°
β angle
103.29
°
γ angle
89.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHoSCl2O3
Rb
2.00 · 12.5%
Ho
2.00 · 12.5%
S
2.00 · 12.5%
Cl
4.00 · 25.0%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-2.6507
eV/atom
Corrected total energy
-96.5229
eV
Raw total energy
-90.9823
eV

Electronic Structure

Indirect band gap
5.1211
eV
Direct band gap
5.1211
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3_12_spg2

Decomposition

S8O HoClO Rb3HoCl6 Ho2(SO4)3 RbCl

Computed at

2025-02-06 04:33:50

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: agm010877477).

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 agm010877477
data_agm010877477
_cell_length_a     6.47952
_cell_length_b     6.93264
_cell_length_c     8.90680
_cell_angle_alpha  99.36620
_cell_angle_beta   103.29188
_cell_angle_gamma  89.78547
_cell_volume       383.95001
_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 0.74417 0.73180 0.60145 1.00000
  Rb2 Rb 0.25583 0.26820 0.39855 1.00000
  Ho1 Ho 0.64725 0.25431 0.01581 1.00000
  Ho2 Ho 0.35275 0.74569 0.98419 1.00000
  S1 S 0.84889 0.76523 0.07180 1.00000
  S2 S 0.15111 0.23477 0.92820 1.00000
  Cl1 Cl 0.73411 0.32304 0.32430 1.00000
  Cl2 Cl 0.26589 0.67696 0.67570 1.00000
  Cl3 Cl 0.38420 0.80613 0.28568 1.00000
  Cl4 Cl 0.61580 0.19387 0.71432 1.00000
  O1 O 0.68592 0.58581 0.01807 1.00000
  O2 O 0.31408 0.41419 0.98193 1.00000
  O3 O 0.68507 0.92287 0.01788 1.00000
  O4 O 0.31493 0.07713 0.98212 1.00000
  O5 O 0.01006 0.25820 0.04447 1.00000
  O6 O 0.98994 0.74180 0.95553 1.00000
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