Navigation

HEAS Data Platform · Materials Science Database

Sr4TlAg2

Alexandria ALEX

Alex-ID: agm006010200 · Space group: R-3m (#166)

Basic Information

Formula
Sr4TlAg2
Alex-ID
agm006010200
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
250.17
ų
Cell a
5.6497
Å
Cell b
5.6497
Å
Cell c
9.6199
Å
α angle
72.92
°
β angle
72.92
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4TlAg2
Sr
4.00 · 57.1%
Tl
1.00 · 14.3%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.2499
eV/atom
Corrected total energy
-16.5762
eV
Raw total energy
-16.5762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Sr5TlAg2 SrTl SrAg

Computed at

2023-10-16 02:30:23

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: agm006010200).

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 agm006010200
data_agm006010200
_cell_length_a     5.64972
_cell_length_b     5.64972
_cell_length_c     9.61989
_cell_angle_alpha  72.92354
_cell_angle_beta   72.92355
_cell_angle_gamma  60.00000
_cell_volume       250.16845
_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 0.87426 0.87426 0.37721 1.00000
  Sr2 Sr 0.12574 0.12574 0.62279 1.00000
  Sr3 Sr 0.62364 0.62364 0.12908 1.00000
  Sr4 Sr 0.37636 0.37636 0.87092 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.75035 0.75035 0.74896 1.00000
  Ag2 Ag 0.24965 0.24965 0.25104 1.00000
Get direct link