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Ho4S2N

Alexandria ALEX

Alex-ID: agm005877267 · Space group: R-3m (#166)

Basic Information

Formula
Ho4S2N
Alex-ID
agm005877267
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
144.92
ų
Cell a
3.6523
Å
Cell b
3.6523
Å
Cell c
12.7209
Å
α angle
81.75
°
β angle
81.75
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4S2N
Ho
4.00 · 57.1%
S
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-1.8453
eV/atom
Corrected total energy
-47.4384
eV
Raw total energy
-46.1115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
3.3980
Total magnetisation
0.5781
μB

Additional Information

Prototype ID

AB2C4_167_spg166

Decomposition

Ho6S5 Ho3SN2 Ho

Computed at

2023-10-14 05:58:19

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: agm005877267).

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 agm005877267
data_agm005877267
_cell_length_a     3.65234
_cell_length_b     3.65234
_cell_length_c     12.72091
_cell_angle_alpha  81.74630
_cell_angle_beta   81.74630
_cell_angle_gamma  60.00000
_cell_volume       144.92409
_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 0.12878 0.12878 0.61366 1.00000
  Ho2 Ho 0.29850 0.29850 0.10449 1.00000
  Ho3 Ho 0.70150 0.70150 0.89551 1.00000
  Ho4 Ho 0.87122 0.87122 0.38634 1.00000
  S1 S 0.41457 0.41457 0.75627 1.00000
  S2 S 0.58543 0.58543 0.24373 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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