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Sr4Tl2Ag

Alexandria ALEX

Alex-ID: agm006010195 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr4Tl2Ag
Alex-ID
agm006010195
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
261.24
ų
Cell a
6.9777
Å
Cell b
6.9777
Å
Cell c
6.9777
Å
α angle
111.66
°
β angle
108.39
°
γ angle
108.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Tl2Ag
Sr
4.00 · 57.1%
Tl
2.00 · 28.6%
Ag
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.2772
eV/atom
Corrected total energy
-16.2826
eV
Raw total energy
-16.2826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2412
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

Sr5TlAg2 SrTl

Computed at

2023-10-16 02:28:45

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: agm006010195).

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 agm006010195
data_agm006010195
_cell_length_a     6.97767
_cell_length_b     6.97767
_cell_length_c     6.97767
_cell_angle_alpha  111.65506
_cell_angle_beta   108.39047
_cell_angle_gamma  108.39046
_cell_volume       261.23605
_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 0.00000 1.00000
  Sr2 Sr 0.50000 0.50000 0.50000 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Sr4 Sr 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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