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Ho(SCl2)2

Alexandria ALEX

Alex-ID: agm006038288 · Space group: P-1 (#2)

Basic Information

Formula
Ho(SCl2)2
Alex-ID
agm006038288
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
235.79
ų
Cell a
8.0507
Å
Cell b
3.9755
Å
Cell c
12.4531
Å
α angle
101.44
°
β angle
137.64
°
γ angle
98.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(SCl2)2
Ho
1.00 · 14.3%
S
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
-1.7503
eV/atom
Corrected total energy
-30.1006
eV
Raw total energy
-28.7737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
1.3426
Total magnetisation
0.1639
μB

Additional Information

Prototype ID

AB2C4_3426_spg2

Decomposition

S8Cl SCl HoCl3

Computed at

2023-10-16 06:12:14

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: agm006038288).

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 agm006038288
data_agm006038288
_cell_length_a     8.05067
_cell_length_b     3.97548
_cell_length_c     12.45312
_cell_angle_alpha  101.43750
_cell_angle_beta   137.64106
_cell_angle_gamma  98.45008
_cell_volume       235.79108
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.10940 0.22489 0.52935 1.00000
  S2 S 0.89060 0.77511 0.47065 1.00000
  Cl1 Cl 0.17250 0.68471 0.21777 1.00000
  Cl2 Cl 0.82750 0.31529 0.78223 1.00000
  Cl3 Cl 0.52804 0.78215 0.85985 1.00000
  Cl4 Cl 0.47196 0.21785 0.14015 1.00000
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