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Na3Ho(SbS3)2

Alexandria ALEX

Alex-ID: agm004641663 · Space group: C2/m (#12)

Basic Information

Formula
Na3Ho(SbS3)2
Alex-ID
agm004641663
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.61
ų
Cell a
6.9169
Å
Cell b
6.9169
Å
Cell c
7.0861
Å
α angle
99.35
°
β angle
99.35
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ho(SbS3)2
Na
3.00 · 25.0%
Ho
1.00 · 8.3%
Sb
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-1.3839
eV/atom
Corrected total energy
-58.1517
eV
Raw total energy
-54.1710
eV

Electronic Structure

Indirect band gap
1.6948
eV
Direct band gap
1.8268
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaHoS2 NaSbS2

Computed at

2022-06-27 23:51:56.691494

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: agm004641663).

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 agm004641663
data_agm004641663
_cell_length_a     6.91690
_cell_length_b     6.91690
_cell_length_c     7.08614
_cell_angle_alpha  99.35436
_cell_angle_beta   99.35436
_cell_angle_gamma  120.01436
_cell_volume       277.61053
_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
  Na1 Na 0.17089 0.82911 0.50000 1.00000
  Na2 Na 0.82911 0.17089 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.33384 0.66616 0.00000 1.00000
  Sb2 Sb 0.66616 0.33384 0.00000 1.00000
  S1 S 0.92410 0.59403 0.77222 1.00000
  S2 S 0.74581 0.74581 0.22859 1.00000
  S3 S 0.07590 0.40597 0.22778 1.00000
  S4 S 0.59403 0.92410 0.77222 1.00000
  S5 S 0.25419 0.25419 0.77141 1.00000
  S6 S 0.40597 0.07590 0.22778 1.00000
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