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Ba2HoAg5S6

Alexandria ALEX

Alex-ID: agm020271142 · Space group: C2/m (#12)

Basic Information

Formula
Ba2HoAg5S6
Alex-ID
agm020271142
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.05
ų
Cell a
7.3399
Å
Cell b
7.3399
Å
Cell c
11.2651
Å
α angle
84.80
°
β angle
84.80
°
γ angle
33.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2HoAg5S6
Ba
2.00 · 14.3%
Ho
1.00 · 7.1%
Ag
5.00 · 35.7%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3115
eV/atom
Corrected total energy
-65.8065
eV
Raw total energy
-61.8257
eV

Electronic Structure

Indirect band gap
1.3531
eV
Direct band gap
1.3966
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5D6_9_spg12

Decomposition

Ba2HoAg5S6

Computed at

2024-10-26 05:29:17.728850

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: agm020271142).

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 agm020271142
data_agm020271142
_cell_length_a     7.33991
_cell_length_b     7.33991
_cell_length_c     11.26507
_cell_angle_alpha  84.80099
_cell_angle_beta   84.80099
_cell_angle_gamma  33.22534
_cell_volume       331.04898
_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
  Ba1 Ba 0.25517 0.25517 0.79793 1.00000
  Ba2 Ba 0.74483 0.74483 0.20207 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.01617 0.01617 0.24494 1.00000
  Ag2 Ag 0.98383 0.98383 0.75506 1.00000
  Ag3 Ag 0.35330 0.35330 0.45818 1.00000
  Ag4 Ag 0.64670 0.64670 0.54182 1.00000
  Ag5 Ag 0.00000 0.00000 0.50000 1.00000
  S1 S 0.12383 0.12383 0.04617 1.00000
  S2 S 0.87617 0.87617 0.95383 1.00000
  S3 S 0.15768 0.15768 0.39794 1.00000
  S4 S 0.84232 0.84232 0.60206 1.00000
  S5 S 0.41056 0.41056 0.23107 1.00000
  S6 S 0.58944 0.58944 0.76893 1.00000
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