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HoH6S

Alexandria ALEX

Alex-ID: agm007359524 · Space group: P1 (#1)

Basic Information

Formula
HoH6S
Alex-ID
agm007359524
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
74.13
ų
Cell a
3.5923
Å
Cell b
3.6009
Å
Cell c
6.6570
Å
α angle
88.54
°
β angle
84.53
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoH6S
Ho
1.00 · 12.5%
H
6.00 · 75.0%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3714
eV/atom
Formation energy
-0.3104
eV/atom
Corrected total energy
-30.6275
eV
Raw total energy
-29.9640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1065_spg1

Decomposition

HoHS H2

Computed at

2025-06-26 22:58:30

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: agm007359524).

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 agm007359524
data_agm007359524
_cell_length_a     3.59230
_cell_length_b     3.60090
_cell_length_c     6.65702
_cell_angle_alpha  88.54002
_cell_angle_beta   84.52776
_cell_angle_gamma  59.89481
_cell_volume       74.13145
_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
  Ho1 Ho 0.90442 0.03465 0.00845 1.00000
  H1 H 0.60763 0.68698 0.85790 1.00000
  H2 H 0.99947 0.62238 0.49321 1.00000
  H3 H 0.54810 0.19319 0.57701 1.00000
  H4 H 0.21034 0.37392 0.12705 1.00000
  H5 H 0.25902 0.36006 0.85054 1.00000
  H6 H 0.54838 0.70381 0.13376 1.00000
  S1 S 0.92263 0.02503 0.45208 1.00000
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