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Ho4SN2

Alexandria ALEX

Alex-ID: agm005990629 · Space group: C2/m (#12)

Basic Information

Formula
Ho4SN2
Alex-ID
agm005990629
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.67
ų
Cell a
3.5418
Å
Cell b
6.0948
Å
Cell c
7.1196
Å
α angle
115.23
°
β angle
104.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4SN2
Ho
4.00 · 57.1%
S
1.00 · 14.3%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
-1.6708
eV/atom
Corrected total energy
-50.0421
eV
Raw total energy
-49.3787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0888
eV
DOS at Fermi level
4.7097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Ho3SN2 Ho

Computed at

2023-10-14 03:24:51

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: agm005990629).

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 agm005990629
data_agm005990629
_cell_length_a     3.54182
_cell_length_b     6.09484
_cell_length_c     7.11956
_cell_angle_alpha  115.22923
_cell_angle_beta   104.40290
_cell_angle_gamma  90.00000
_cell_volume       133.66943
_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 0.14304 0.80551 0.28607 1.00000
  Ho2 Ho 0.85696 0.19449 0.71393 1.00000
  Ho3 Ho 0.35739 0.68727 0.71477 1.00000
  Ho4 Ho 0.64261 0.31273 0.28523 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  N1 N 0.25646 0.25258 0.51291 1.00000
  N2 N 0.74354 0.74742 0.48709 1.00000
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