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Ho4(SeS)3

Alexandria ALEX

Alex-ID: agm009299787 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Ho4(SeS)3
Alex-ID
agm009299787
Elements
3
Sites
20
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
455.53
ų
Cell a
3.9000
Å
Cell b
10.9442
Å
Cell c
10.6726
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4(SeS)3
Ho
8.00 · 40.0%
Se
6.00 · 30.0%
S
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-2.1545
eV/atom
Corrected total energy
-125.4270
eV
Raw total energy
-121.4462
eV

Electronic Structure

Indirect band gap
0.4256
eV
Direct band gap
0.4256
eV
DOS at Fermi level
-0.0814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_328_spg26

Decomposition

Ho2SeS2 Ho2Se3

Computed at

2024-05-15 18:00:48.756174

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: agm009299787).

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 agm009299787
data_agm009299787
_cell_length_a     3.89999
_cell_length_b     10.94417
_cell_length_c     10.67261
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       455.53038
_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 0.50000 0.68353 0.25005 1.00000
  Ho2 Ho 0.50000 0.18353 0.74995 1.00000
  Ho3 Ho 0.00000 0.30784 0.25891 1.00000
  Ho4 Ho 0.00000 0.80784 0.74109 1.00000
  Ho5 Ho 0.00000 0.49286 0.56467 1.00000
  Ho6 Ho 0.00000 0.99286 0.43533 1.00000
  Ho7 Ho 0.50000 0.51595 0.93867 1.00000
  Ho8 Ho 0.50000 0.01595 0.06133 1.00000
  Se1 Se 0.00000 0.37852 0.80729 1.00000
  Se2 Se 0.00000 0.87852 0.19271 1.00000
  Se3 Se 0.00000 0.72926 0.44993 1.00000
  Se4 Se 0.00000 0.22926 0.55007 1.00000
  Se5 Se 0.50000 0.27520 0.05743 1.00000
  Se6 Se 0.50000 0.77520 0.94257 1.00000
  S1 S 0.00000 0.54276 0.12606 1.00000
  S2 S 0.00000 0.04276 0.87394 1.00000
  S3 S 0.50000 0.45595 0.37934 1.00000
  S4 S 0.50000 0.95595 0.62066 1.00000
  S5 S 0.50000 0.61814 0.69539 1.00000
  S6 S 0.50000 0.11814 0.30461 1.00000
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