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Sr6Tl2Zn

Alexandria ALEX

Alex-ID: agm005750191 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr6Tl2Zn
Alex-ID
agm005750191
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
344.59
ų
Cell a
5.9737
Å
Cell b
5.9740
Å
Cell c
11.1497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Tl2Zn
Sr
6.00 · 66.7%
Tl
2.00 · 22.2%
Zn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.1994
eV/atom
Corrected total energy
-17.9421
eV
Raw total energy
-17.9421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4698
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C6_2071_spg164

Decomposition

Sr2Tl Sr8Tl3 SrZn

Computed at

2023-07-13 00:26:05.781229

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: agm005750191).

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 agm005750191
data_agm005750191
_cell_length_a     5.97368
_cell_length_b     5.97396
_cell_length_c     11.14971
_cell_angle_alpha  89.99974
_cell_angle_beta   89.99976
_cell_angle_gamma  119.99942
_cell_volume       344.58903
_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 0.66666 0.33332 0.94240 1.00000
  Sr2 Sr 0.33334 0.66668 0.05760 1.00000
  Sr3 Sr 0.00002 0.00003 0.21632 1.00000
  Sr4 Sr 0.33334 0.66667 0.41962 1.00000
  Sr5 Sr 0.99998 0.99997 0.78368 1.00000
  Sr6 Sr 0.66666 0.33333 0.58038 1.00000
  Tl1 Tl 0.33330 0.66661 0.74218 1.00000
  Tl2 Tl 0.66670 0.33339 0.25782 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
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