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Tl3Zn7Ag2

Alexandria ALEX

Alex-ID: agm024304065 · Space group: R-3m (#166)

Basic Information

Formula
Tl3Zn7Ag2
Alex-ID
agm024304065
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
237.25
ų
Cell a
9.2877
Å
Cell b
9.2877
Å
Cell c
9.2877
Å
α angle
35.16
°
β angle
35.16
°
γ angle
35.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Zn7Ag2
Tl
3.00 · 25.0%
Zn
7.00 · 58.3%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
0.0751
eV/atom
Corrected total energy
-20.8477
eV
Raw total energy
-20.8477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Zn2Ag Zn5Ag Tl

Computed at

2025-05-17 17:08:58

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: agm024304065).

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 agm024304065
data_agm024304065
_cell_length_a     9.28769
_cell_length_b     9.28769
_cell_length_c     9.28769
_cell_angle_alpha  35.15691
_cell_angle_beta   35.15691
_cell_angle_gamma  35.15691
_cell_volume       237.24826
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.14237 0.14237 0.14237 1.00000
  Tl3 Tl 0.85763 0.85763 0.85763 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.08444 0.58629 0.58629 1.00000
  Zn3 Zn 0.58629 0.58629 0.08444 1.00000
  Zn4 Zn 0.58629 0.08444 0.58629 1.00000
  Zn5 Zn 0.91556 0.41371 0.41371 1.00000
  Zn6 Zn 0.41371 0.91556 0.41371 1.00000
  Zn7 Zn 0.41371 0.41371 0.91556 1.00000
  Ag1 Ag 0.33217 0.33217 0.33217 1.00000
  Ag2 Ag 0.66783 0.66783 0.66783 1.00000
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