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Ho8GeS5

Alexandria ALEX

Alex-ID: agm006116539 · Space group: I-4 (#82)

Basic Information

Formula
Ho8GeS5
Alex-ID
agm006116539
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
292.57
ų
Cell a
7.2436
Å
Cell b
7.2436
Å
Cell c
7.2436
Å
α angle
109.24
°
β angle
109.24
°
γ angle
109.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8GeS5
Ho
8.00 · 57.1%
Ge
1.00 · 7.1%
S
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2217
eV/atom
Formation energy
-1.5916
eV/atom
Corrected total energy
-84.1649
eV
Raw total energy
-80.8476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
6.7272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Ho4GeS3 Ho6S5 Ho

Computed at

2023-08-11 08:00:17.867916

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: agm006116539).

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 agm006116539
data_agm006116539
_cell_length_a     7.24364
_cell_length_b     7.24364
_cell_length_c     7.24364
_cell_angle_alpha  109.23673
_cell_angle_beta   109.23673
_cell_angle_gamma  109.94123
_cell_volume       292.56833
_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 0.99364 0.75057 0.11773 1.00000
  Ho2 Ho 0.24943 0.36717 0.24307 1.00000
  Ho3 Ho 0.62132 0.87384 0.37763 1.00000
  Ho4 Ho 0.12616 0.50379 0.74748 1.00000
  Ho5 Ho 0.75630 0.37868 0.25252 1.00000
  Ho6 Ho 0.12409 0.00636 0.75693 1.00000
  Ho7 Ho 0.63283 0.87591 0.88227 1.00000
  Ho8 Ho 0.49621 0.24370 0.62237 1.00000
  Ge1 Ge 0.25000 0.75000 0.50000 1.00000
  S1 S 0.87473 0.25251 0.87519 1.00000
  S2 S 0.74749 0.62268 0.62223 1.00000
  S3 S 0.37732 0.99955 0.12481 1.00000
  S4 S 0.50000 0.50000 0.00000 1.00000
  S5 S 0.00045 0.12527 0.37777 1.00000
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