Navigation

HEAS Data Platform · Materials Science Database

UAg5S6

Alexandria ALEX

Alex-ID: agm003676791 · Space group: C2/m (#12)

Basic Information

Formula
UAg5S6
Alex-ID
agm003676791
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.53
ų
Cell a
6.6305
Å
Cell b
6.9078
Å
Cell c
6.6079
Å
α angle
58.49
°
β angle
79.09
°
γ angle
68.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAg5S6
U
1.00 · 8.3%
Ag
5.00 · 41.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.7136
eV/atom
Corrected total energy
-58.8725
eV
Raw total energy
-54.8917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.9078
Total magnetisation
-0.1008
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

AgS2 UAg7S6 US3

Computed at

2022-04-10 03:55:58.528569

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: agm003676791).

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 agm003676791
data_agm003676791
_cell_length_a     6.63049
_cell_length_b     6.90779
_cell_length_c     6.60792
_cell_angle_alpha  58.48711
_cell_angle_beta   79.09481
_cell_angle_gamma  68.78041
_cell_volume       240.52738
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.13913 0.72174 1.00000
  Ag2 Ag 0.00000 0.31730 0.36540 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.68270 0.63460 1.00000
  Ag5 Ag 0.50000 0.86087 0.27826 1.00000
  S1 S 0.73275 0.06574 0.32081 1.00000
  S2 S 0.26725 0.61345 0.32081 1.00000
  S3 S 0.19414 0.27235 0.00000 1.00000
  S4 S 0.80586 0.72765 0.00000 1.00000
  S5 S 0.73275 0.38655 0.67919 1.00000
  S6 S 0.26725 0.93426 0.67919 1.00000
Get direct link