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Ho4S3N2

Alexandria ALEX

Alex-ID: agm005643766 · Space group: C2/m (#12)

Basic Information

Formula
Ho4S3N2
Alex-ID
agm005643766
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.29
ų
Cell a
3.8082
Å
Cell b
6.7094
Å
Cell c
7.9649
Å
α angle
83.65
°
β angle
76.17
°
γ angle
73.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4S3N2
Ho
4.00 · 44.4%
S
3.00 · 33.3%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2667
eV/atom
Corrected total energy
-67.0015
eV
Raw total energy
-65.0111
eV

Electronic Structure

Indirect band gap
1.4408
eV
Direct band gap
1.4699
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_572_spg12

Decomposition

Ho4S3N2

Computed at

2023-06-27 18:29:13.397417

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: agm005643766).

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 agm005643766
data_agm005643766
_cell_length_a     3.80822
_cell_length_b     6.70940
_cell_length_c     7.96491
_cell_angle_alpha  83.65249
_cell_angle_beta   76.16879
_cell_angle_gamma  73.51302
_cell_volume       189.28515
_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 0.76016 0.12800 0.35167 1.00000
  Ho2 Ho 0.23984 0.87200 0.64833 1.00000
  Ho3 Ho 0.43682 0.27232 0.85404 1.00000
  Ho4 Ho 0.56318 0.72768 0.14596 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.17322 0.43700 0.21655 1.00000
  S3 S 0.82678 0.56300 0.78345 1.00000
  N1 N 0.64364 0.07450 0.63822 1.00000
  N2 N 0.35636 0.92550 0.36178 1.00000
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