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Ho(S4F3)2

Alexandria ALEX

Alex-ID: agm072872199 · Space group: P-1 (#2)

Basic Information

Formula
Ho(S4F3)2
Alex-ID
agm072872199
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
383.76
ų
Cell a
7.8339
Å
Cell b
7.6750
Å
Cell c
7.3495
Å
α angle
72.29
°
β angle
68.42
°
γ angle
73.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(S4F3)2
Ho
1.00 · 6.7%
S
8.00 · 53.3%
F
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1260
eV/atom
Formation energy
-1.8122
eV/atom
Corrected total energy
-73.3043
eV
Raw total energy
-67.9966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2422
eV
DOS at Fermi level
3.1606
Total magnetisation
0.4691
μB

Additional Information

Prototype ID

AB6C8_446_spg148

Decomposition

SF S5F HoF3

Computed at

2024-10-06 06:06:23.097760

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: agm072872199).

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 agm072872199
data_agm072872199
_cell_length_a     7.83391
_cell_length_b     7.67503
_cell_length_c     7.34953
_cell_angle_alpha  72.28566
_cell_angle_beta   68.42160
_cell_angle_gamma  73.34828
_cell_volume       383.75677
_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 0.50000 0.50000 0.50000 1.00000
  S1 S 0.75718 0.71778 0.91095 1.00000
  S2 S 0.24282 0.28222 0.08905 1.00000
  S3 S 0.15280 0.30659 0.37321 1.00000
  S4 S 0.07060 0.87746 0.48058 1.00000
  S5 S 0.44661 0.03612 0.13637 1.00000
  S6 S 0.84720 0.69341 0.62679 1.00000
  S7 S 0.92940 0.12254 0.51942 1.00000
  S8 S 0.55339 0.96388 0.86363 1.00000
  F1 F 0.34140 0.50095 0.31155 1.00000
  F2 F 0.74590 0.29443 0.36442 1.00000
  F3 F 0.37842 0.27428 0.72323 1.00000
  F4 F 0.65860 0.49905 0.68845 1.00000
  F5 F 0.25410 0.70557 0.63558 1.00000
  F6 F 0.62158 0.72572 0.27677 1.00000
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