Navigation

HEAS Data Platform · Materials Science Database

KRb(HoS2)2

Alexandria ALEX

Alex-ID: agm033907549 · Space group: P2/m (#10)

Basic Information

Formula
KRb(HoS2)2
Alex-ID
agm033907549
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
213.99
ų
Cell a
7.0129
Å
Cell b
4.0487
Å
Cell c
7.8927
Å
α angle
90.00
°
β angle
107.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb(HoS2)2
K
1.00 · 12.5%
Rb
1.00 · 12.5%
Ho
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-2.1999
eV/atom
Corrected total energy
-45.3357
eV
Raw total energy
-42.6819
eV

Electronic Structure

Indirect band gap
2.3444
eV
Direct band gap
2.3444
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

RbHoS2 KHoS2

Computed at

2025-02-06 16:41:26

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: agm033907549).

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 agm033907549
data_agm033907549
_cell_length_a     7.01288
_cell_length_b     4.04868
_cell_length_c     7.89269
_cell_angle_alpha  90.00000
_cell_angle_beta   107.27318
_cell_angle_gamma  90.00000
_cell_volume       213.99004
_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
  K1 K 0.50000 0.00000 0.50000 1.00000
  Rb1 Rb 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  S1 S 0.26970 0.00000 0.80568 1.00000
  S2 S 0.73030 0.00000 0.19432 1.00000
  S3 S 0.76626 0.50000 0.80329 1.00000
  S4 S 0.23374 0.50000 0.19671 1.00000
Get direct link