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Ho2AgS6

Alexandria ALEX

Alex-ID: agm097944103 · Space group: P1 (#1)

Basic Information

Formula
Ho2AgS6
Alex-ID
agm097944103
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
199.61
ų
Cell a
4.6026
Å
Cell b
4.9697
Å
Cell c
8.7795
Å
α angle
95.58
°
β angle
87.87
°
γ angle
92.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2AgS6
Ho
2.00 · 22.2%
Ag
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2062
eV/atom
Formation energy
-1.3887
eV/atom
Corrected total energy
-49.2712
eV
Raw total energy
-45.2904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

AgS2 AgS9 Ho2S3

Computed at

2025-04-07 06:38:33

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: agm097944103).

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 agm097944103
data_agm097944103
_cell_length_a     4.60261
_cell_length_b     4.96972
_cell_length_c     8.77952
_cell_angle_alpha  95.58245
_cell_angle_beta   87.86828
_cell_angle_gamma  92.19255
_cell_volume       199.60799
_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 0.16896 0.99670 0.98445 1.00000
  Ho2 Ho 0.93240 0.09997 0.48173 1.00000
  Ag1 Ag 0.56005 0.54814 0.21248 1.00000
  S1 S 0.38760 0.49495 0.93287 1.00000
  S2 S 0.43639 0.32241 0.58068 1.00000
  S3 S 0.01640 0.58613 0.35599 1.00000
  S4 S 0.94984 0.46593 0.86701 1.00000
  S5 S 0.65506 0.04298 0.16900 1.00000
  S6 S 0.39329 0.94279 0.66578 1.00000
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