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HEAS Data Platform · Materials Science Database

UTlAgS3

Alexandria ALEX

Alex-ID: agm063345757 · Space group: C2/m (#12)

Basic Information

Formula
UTlAgS3
Alex-ID
agm063345757
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.98
ų
Cell a
7.6323
Å
Cell b
7.6323
Å
Cell c
10.9254
Å
α angle
78.66
°
β angle
101.34
°
γ angle
149.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTlAgS3
U
2.00 · 16.7%
Tl
2.00 · 16.7%
Ag
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-1.1636
eV/atom
Corrected total energy
-71.7397
eV
Raw total energy
-67.7590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0560
eV
DOS at Fermi level
11.5285
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD3_1083_spg12

Decomposition

U2Tl2AgS6 Ag

Computed at

2024-12-06 08:46:16

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: agm063345757).

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 agm063345757
data_agm063345757
_cell_length_a     7.63232
_cell_length_b     7.63232
_cell_length_c     10.92542
_cell_angle_alpha  78.66176
_cell_angle_beta   101.33824
_cell_angle_gamma  149.09770
_cell_volume       319.98405
_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 0.72994 0.27006 0.65564 1.00000
  U2 U 0.27006 0.72994 0.34436 1.00000
  Tl1 Tl 0.48880 0.51120 0.82580 1.00000
  Tl2 Tl 0.51120 0.48880 0.17420 1.00000
  Ag1 Ag 0.78047 0.21953 0.09590 1.00000
  Ag2 Ag 0.21953 0.78047 0.90410 1.00000
  S1 S 0.11573 0.88427 0.69022 1.00000
  S2 S 0.88427 0.11573 0.30978 1.00000
  S3 S 0.83537 0.16463 0.88484 1.00000
  S4 S 0.16463 0.83537 0.11516 1.00000
  S5 S 0.33651 0.66349 0.59542 1.00000
  S6 S 0.66349 0.33651 0.40458 1.00000
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