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Sr2TlIn4Ag3

Alexandria ALEX

Alex-ID: agm004530453 · Space group: P-4m2 (#115)

Basic Information

Formula
Sr2TlIn4Ag3
Alex-ID
agm004530453
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
270.14
ų
Cell a
4.6913
Å
Cell b
4.6913
Å
Cell c
12.2744
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TlIn4Ag3
Sr
2.00 · 20.0%
Tl
1.00 · 10.0%
In
4.00 · 40.0%
Ag
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-0.2423
eV/atom
Corrected total energy
-27.8001
eV
Raw total energy
-27.8001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1288
eV
DOS at Fermi level
4.3794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Sr3In5Ag6 SrIn2Ag Sr(InAg)6 Tl

Computed at

2022-06-21 22:08:14.217597

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: agm004530453).

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 agm004530453
data_agm004530453
_cell_length_a     4.69132
_cell_length_b     4.69132
_cell_length_c     12.27444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.14245
_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 0.50000 0.00000 0.24165 1.00000
  Sr2 Sr 0.00000 0.50000 0.75835 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.64427 1.00000
  In4 In 0.00000 0.50000 0.35573 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.86650 1.00000
  Ag3 Ag 0.00000 0.50000 0.13350 1.00000
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