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SrTlAg

Alexandria ALEX

Alex-ID: agm005594936 · Space group: C2/m (#12)

Basic Information

Formula
SrTlAg
Alex-ID
agm005594936
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.04
ų
Cell a
4.9951
Å
Cell b
6.7082
Å
Cell c
6.1604
Å
α angle
75.80
°
β angle
66.08
°
γ angle
68.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTlAg
Sr
2.00 · 33.3%
Tl
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.3016
eV/atom
Corrected total energy
-15.6236
eV
Raw total energy
-15.6236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
3.6196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

Sr2Tl3Ag SrAg2

Computed at

2023-06-18 11:34:02.194678

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: agm005594936).

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 agm005594936
data_agm005594936
_cell_length_a     4.99506
_cell_length_b     6.70822
_cell_length_c     6.16037
_cell_angle_alpha  75.80190
_cell_angle_beta   66.08262
_cell_angle_gamma  68.14192
_cell_volume       174.04477
_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
  Sr1 Sr 0.55240 0.19672 0.69848 1.00000
  Sr2 Sr 0.44760 0.80328 0.30152 1.00000
  Tl1 Tl 0.17631 0.38876 0.25862 1.00000
  Tl2 Tl 0.82369 0.61124 0.74138 1.00000
  Ag1 Ag 0.84954 0.19784 0.10308 1.00000
  Ag2 Ag 0.15046 0.80216 0.89692 1.00000
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