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Ho5As4S

Alexandria ALEX

Alex-ID: agm006097516 · Space group: I4/m (#87)

Basic Information

Formula
Ho5As4S
Alex-ID
agm006097516
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
236.85
ų
Cell a
5.7460
Å
Cell b
7.0338
Å
Cell c
7.0338
Å
α angle
80.40
°
β angle
65.89
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5As4S
Ho
5.00 · 50.0%
As
4.00 · 40.0%
S
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7199
eV/atom
Corrected total energy
-62.8169
eV
Raw total energy
-62.1534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

Ho5As4S

Computed at

2023-10-18 05:45:49

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: agm006097516).

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 agm006097516
data_agm006097516
_cell_length_a     5.74596
_cell_length_b     7.03377
_cell_length_c     7.03377
_cell_angle_alpha  80.39609
_cell_angle_beta   65.89215
_cell_angle_gamma  65.89215
_cell_volume       236.84792
_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 0.90060 0.39999 0.80081 1.00000
  Ho2 Ho 0.30059 0.80081 0.60001 1.00000
  Ho3 Ho 0.70141 0.19919 0.39999 1.00000
  Ho4 Ho 0.10140 0.60001 0.19919 1.00000
  Ho5 Ho 0.50117 1.00000 1.00000 1.00000
  As1 As 0.40163 0.39825 0.80049 1.00000
  As2 As 0.79988 0.80049 0.60175 1.00000
  As3 As 0.20212 0.19951 0.39825 1.00000
  As4 As 0.60037 0.60175 0.19951 1.00000
  S1 S 0.00113 1.00000 1.00000 1.00000
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