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HoHf(ScS3)2

Alexandria ALEX

Alex-ID: agm004959699 · Space group: R3 (#146)

Basic Information

Formula
HoHf(ScS3)2
Alex-ID
agm004959699
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
221.27
ų
Cell a
6.5321
Å
Cell b
6.5320
Å
Cell c
7.0798
Å
α angle
62.49
°
β angle
62.49
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoHf(ScS3)2
Ho
1.00 · 10.0%
Hf
1.00 · 10.0%
Sc
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-2.1961
eV/atom
Corrected total energy
-73.9204
eV
Raw total energy
-69.9397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.3532
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Sc3S4 Hf4ScS8 Ho2S3 HfS2

Computed at

2022-08-03 01:18:42.345016

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: agm004959699).

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 agm004959699
data_agm004959699
_cell_length_a     6.53208
_cell_length_b     6.53201
_cell_length_c     7.07984
_cell_angle_alpha  62.49129
_cell_angle_beta   62.48841
_cell_angle_gamma  59.98802
_cell_volume       221.26997
_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 0.81748 0.81762 0.54751 1.00000
  Hf1 Hf 0.32348 0.32320 0.03026 1.00000
  Sc1 Sc 0.51135 0.51116 0.46618 1.00000
  Sc2 Sc 0.00863 0.00897 0.97329 1.00000
  S1 S 0.59752 0.23483 0.24540 1.00000
  S2 S 0.23500 0.92200 0.24494 1.00000
  S3 S 0.92246 0.59750 0.24562 1.00000
  S4 S 0.39698 0.72716 0.75371 1.00000
  S5 S 0.72705 0.12182 0.75395 1.00000
  S6 S 0.12166 0.39734 0.75435 1.00000
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