Ho3(SeS)2

Alexandria ALEX

Alex-ID: agm003305035 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Ho3(SeS)2

Alex-ID

agm003305035

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

176.22

Å³

Cell a

3.9421

Cell b

6.7865

Cell c

6.9834

α angle

99.25

β angle

90.04

γ angle

106.89

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ho3(SeS)2

3.00 · 42.9%

2.00 · 28.6%

Energy & Stability

Energy above hull

0.0030

eV/atom

Formation energy

-2.1662

eV/atom

Corrected total energy

-44.1352

Raw total energy

-42.8082

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

1.9937

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B2C3_209_spg12

Decomposition

Ho2Se3 Ho5S6

Computed at

2022-02-03 23:42:17.956178

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: agm003305035).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003305035
data_agm003305035
_cell_length_a     3.94213
_cell_length_b     6.78651
_cell_length_c     6.98341
_cell_angle_alpha  99.25106
_cell_angle_beta   90.04270
_cell_angle_gamma  106.88947
_cell_volume       176.22272
_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 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.75725 0.51374 0.25150 1.00000
  Ho3 Ho 0.24275 0.48626 0.74850 1.00000
  Se1 Se 0.87585 0.75331 0.62748 1.00000
  Se2 Se 0.12415 0.24669 0.37252 1.00000
  S1 S 0.62741 0.25495 0.89076 1.00000
  S2 S 0.37259 0.74505 0.10924 1.00000

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