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Sr2TlZn3

Alexandria ALEX

Alex-ID: agm033119421 · Space group: Pmm2 (#25)

Basic Information

Formula
Sr2TlZn3
Alex-ID
agm033119421
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
162.64
ų
Cell a
4.1203
Å
Cell b
4.7118
Å
Cell c
8.3775
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TlZn3
Sr
2.00 · 33.3%
Tl
1.00 · 16.7%
Zn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.2548
eV/atom
Corrected total energy
-11.1087
eV
Raw total energy
-11.1087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_50_spg38

Decomposition

SrZn5 Sr3Zn8 SrTl

Computed at

2025-04-13 18:10:17

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: agm033119421).

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 agm033119421
data_agm033119421
_cell_length_a     4.12033
_cell_length_b     4.71178
_cell_length_c     8.37754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.64230
_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 0.00000 0.00000 0.99094 1.00000
  Sr2 Sr 0.00000 0.50000 0.51475 1.00000
  Tl1 Tl 0.50000 0.00000 0.33419 1.00000
  Zn1 Zn 0.50000 0.50000 0.83310 1.00000
  Zn2 Zn 0.50000 0.50000 0.14788 1.00000
  Zn3 Zn 0.50000 0.00000 0.67913 1.00000
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