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HfAg2S3

Alexandria ALEX

Alex-ID: agm005757698 · Space group: C2/m (#12)

Basic Information

Formula
HfAg2S3
Alex-ID
agm005757698
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.21
ų
Cell a
6.6063
Å
Cell b
6.6063
Å
Cell c
6.7949
Å
α angle
99.49
°
β angle
99.49
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAg2S3
Hf
2.00 · 16.7%
Ag
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-1.0525
eV/atom
Corrected total energy
-68.7068
eV
Raw total energy
-64.7260
eV

Electronic Structure

Indirect band gap
1.2028
eV
Direct band gap
1.2028
eV
DOS at Fermi level
-0.0018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

Ag2S HfS2

Computed at

2023-08-25 03:36:17.179190

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: agm005757698).

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 agm005757698
data_agm005757698
_cell_length_a     6.60633
_cell_length_b     6.60634
_cell_length_c     6.79487
_cell_angle_alpha  99.48675
_cell_angle_beta   99.48711
_cell_angle_gamma  120.08980
_cell_volume       242.20750
_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
  Hf1 Hf 0.00222 0.99778 1.00000 1.00000
  Hf2 Hf 0.66444 0.33557 0.00000 1.00000
  Ag1 Ag 0.83337 0.16663 0.50000 1.00000
  Ag2 Ag 0.33333 0.66667 0.00000 1.00000
  Ag3 Ag 0.17386 0.82614 0.50000 1.00000
  Ag4 Ag 0.49284 0.50717 0.50000 1.00000
  S1 S 0.62105 0.95440 0.76726 1.00000
  S2 S 0.04560 0.37894 0.23274 1.00000
  S3 S 0.89336 0.59008 0.77271 1.00000
  S4 S 0.25674 0.22670 0.77270 1.00000
  S5 S 0.40992 0.10664 0.22730 1.00000
  S6 S 0.77330 0.74326 0.22730 1.00000
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