Sr(Ho2S3)2

Alexandria ALEX

Alex-ID: agm006079986 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Sr(Ho2S3)2

Alex-ID

agm006079986

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

509.15

Å³

Cell a

3.9225

Cell b

6.7410

Cell c

20.1263

α angle

90.00

β angle

90.00

γ angle

106.91

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr(Ho2S3)2

2.00 · 9.1%

8.00 · 36.4%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0227

eV/atom

Formation energy

-2.4298

eV/atom

Corrected total energy

-142.9911

Raw total energy

-135.0296

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0569

DOS at Fermi level

6.1738

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C6_36_spg63

Decomposition

Sr(HoS2)2 Ho5S6 SrS

Computed at

2023-10-09 04:06:29

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: agm006079986).

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 agm006079986
data_agm006079986
_cell_length_a     3.92246
_cell_length_b     6.74103
_cell_length_c     20.12632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.91420
_cell_volume       509.14864
_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
  Sr1 Sr 0.65740 0.31480 0.25000 1.00000
  Sr2 Sr 0.34260 0.68520 0.75000 1.00000
  Ho1 Ho 0.86293 0.72585 0.54034 1.00000
  Ho2 Ho 0.40505 0.81010 0.12847 1.00000
  Ho3 Ho 0.13707 0.27415 0.45966 1.00000
  Ho4 Ho 0.59495 0.18990 0.87153 1.00000
  Ho5 Ho 0.86293 0.72585 0.95966 1.00000
  Ho6 Ho 0.13707 0.27415 0.04034 1.00000
  Ho7 Ho 0.59495 0.18990 0.62847 1.00000
  Ho8 Ho 0.40505 0.81010 0.37153 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
  S3 S 0.04188 0.08376 0.34005 1.00000
  S4 S 0.95812 0.91624 0.65995 1.00000
  S5 S 0.95812 0.91624 0.84005 1.00000
  S6 S 0.04188 0.08376 0.15995 1.00000
  S7 S 0.76942 0.53885 0.41466 1.00000
  S8 S 0.23058 0.46115 0.58534 1.00000
  S9 S 0.23058 0.46115 0.91466 1.00000
  S10 S 0.76942 0.53885 0.08534 1.00000
  S11 S 0.32528 0.65055 0.25000 1.00000
  S12 S 0.67472 0.34945 0.75000 1.00000

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