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Ho6GeAs3S2

Alexandria ALEX

Alex-ID: agm004595032 · Space group: C2/m (#12)

Basic Information

Formula
Ho6GeAs3S2
Alex-ID
agm004595032
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.52
ų
Cell a
4.0443
Å
Cell b
8.0930
Å
Cell c
9.0302
Å
α angle
102.80
°
β angle
102.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6GeAs3S2
Ho
6.00 · 50.0%
Ge
1.00 · 8.3%
As
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-1.7092
eV/atom
Corrected total energy
-74.8029
eV
Raw total energy
-73.4760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ho4GeAsS2 HoGe Ho6As5S

Computed at

2022-06-29 21:48:04.967925

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: agm004595032).

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 agm004595032
data_agm004595032
_cell_length_a     4.04434
_cell_length_b     8.09303
_cell_length_c     9.03017
_cell_angle_alpha  102.79967
_cell_angle_beta   102.94027
_cell_angle_gamma  90.00000
_cell_volume       280.51931
_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 0.33430 0.91800 0.66859 1.00000
  Ho2 Ho 0.66634 0.58387 0.33268 1.00000
  Ho3 Ho 0.66570 0.08200 0.33141 1.00000
  Ho4 Ho 0.00084 0.24868 0.00169 1.00000
  Ho5 Ho 0.99916 0.75132 0.99831 1.00000
  Ho6 Ho 0.33366 0.41613 0.66732 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.83188 0.16881 0.66376 1.00000
  As3 As 0.16812 0.83119 0.33624 1.00000
  S1 S 0.83116 0.66230 0.66232 1.00000
  S2 S 0.16884 0.33770 0.33768 1.00000
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