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Ho2S2O

Alexandria ALEX

Alex-ID: agm075588024 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ho2S2O
Alex-ID
agm075588024
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
383.72
ų
Cell a
6.8462
Å
Cell b
6.8793
Å
Cell c
8.2565
Å
α angle
90.00
°
β angle
99.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2S2O
Ho
8.00 · 40.0%
S
8.00 · 40.0%
O
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-3.0433
eV/atom
Corrected total energy
-150.3464
eV
Raw total energy
-142.2295
eV

Electronic Structure

Indirect band gap
2.6224
eV
Direct band gap
2.6591
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_174_spg14

Decomposition

Ho2SO2 Ho2S3

Computed at

2025-01-15 22:28:15

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: agm075588024).

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 agm075588024
data_agm075588024
_cell_length_a     6.84622
_cell_length_b     6.87934
_cell_length_c     8.25650
_cell_angle_alpha  90.00000
_cell_angle_beta   99.32999
_cell_angle_gamma  90.00000
_cell_volume       383.71619
_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 0.32224 0.35579 0.57580 1.00000
  Ho2 Ho 0.75027 0.55377 0.86147 1.00000
  Ho3 Ho 0.17776 0.85579 0.42420 1.00000
  Ho4 Ho 0.82224 0.14421 0.57580 1.00000
  Ho5 Ho 0.67776 0.64421 0.42420 1.00000
  Ho6 Ho 0.25027 0.94623 0.86147 1.00000
  Ho7 Ho 0.24973 0.44623 0.13853 1.00000
  Ho8 Ho 0.74973 0.05377 0.13853 1.00000
  S1 S 0.03025 0.77689 0.07553 1.00000
  S2 S 0.57789 0.86658 0.68076 1.00000
  S3 S 0.42211 0.13342 0.31924 1.00000
  S4 S 0.46975 0.27689 0.92447 1.00000
  S5 S 0.96975 0.22311 0.92447 1.00000
  S6 S 0.92211 0.36658 0.31924 1.00000
  S7 S 0.53025 0.72311 0.07553 1.00000
  S8 S 0.07789 0.63342 0.68076 1.00000
  O1 O 0.14970 0.08715 0.61690 1.00000
  O2 O 0.64970 0.41285 0.61690 1.00000
  O3 O 0.35030 0.58715 0.38310 1.00000
  O4 O 0.85030 0.91285 0.38310 1.00000
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