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Rb3Ho(AsS4)2

Alexandria ALEX

Alex-ID: agm011663116 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Rb3Ho(AsS4)2
Alex-ID
agm011663116
Elements
4
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
869.21
ų
Cell a
11.1596
Å
Cell b
11.1596
Å
Cell c
9.4846
Å
α angle
76.58
°
β angle
76.58
°
γ angle
122.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ho(AsS4)2
Rb
6.00 · 21.4%
Ho
2.00 · 7.1%
As
4.00 · 14.3%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.2871
eV/atom
Corrected total energy
-135.6399
eV
Raw total energy
-125.0245
eV

Electronic Structure

Indirect band gap
1.7770
eV
Direct band gap
1.8518
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_80_spg15

Decomposition

Rb3Ho(AsS4)2

Computed at

2024-11-09 05:34:38.939829

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: agm011663116).

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 agm011663116
data_agm011663116
_cell_length_a     11.15965
_cell_length_b     11.15965
_cell_length_c     9.48464
_cell_angle_alpha  76.58441
_cell_angle_beta   76.58441
_cell_angle_gamma  122.74609
_cell_volume       869.21348
_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 0.01011 0.98989 0.25000 1.00000
  Rb2 Rb 0.98989 0.01011 0.75000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.73882 0.26118 0.75000 1.00000
  Rb6 Rb 0.26118 0.73882 0.25000 1.00000
  Ho1 Ho 0.75880 0.24120 0.25000 1.00000
  Ho2 Ho 0.24120 0.75880 0.75000 1.00000
  As1 As 0.34633 0.09050 0.40852 1.00000
  As2 As 0.90950 0.65367 0.09148 1.00000
  As3 As 0.65367 0.90950 0.59148 1.00000
  As4 As 0.09050 0.34633 0.90852 1.00000
  S1 S 0.27063 0.23235 0.37813 1.00000
  S2 S 0.76765 0.72937 0.12187 1.00000
  S3 S 0.72937 0.76765 0.62187 1.00000
  S4 S 0.23235 0.27063 0.87813 1.00000
  S5 S 0.86342 0.16252 0.46530 1.00000
  S6 S 0.83748 0.13658 0.03470 1.00000
  S7 S 0.13658 0.83748 0.53470 1.00000
  S8 S 0.16252 0.86342 0.96530 1.00000
  S9 S 0.52870 0.88114 0.43895 1.00000
  S10 S 0.11886 0.47130 0.06105 1.00000
  S11 S 0.47130 0.11886 0.56105 1.00000
  S12 S 0.88114 0.52870 0.93895 1.00000
  S13 S 0.85372 0.49495 0.32779 1.00000
  S14 S 0.50505 0.14628 0.17221 1.00000
  S15 S 0.14628 0.50505 0.67221 1.00000
  S16 S 0.49495 0.85372 0.82779 1.00000
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