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Sr(Tl3Pd2)2

Alexandria ALEX

Alex-ID: agm003662368 · Space group: I-42m (#121)

Basic Information

Formula
Sr(Tl3Pd2)2
Alex-ID
agm003662368
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
272.52
ų
Cell a
7.2908
Å
Cell b
7.2908
Å
Cell c
7.2908
Å
α angle
89.37
°
β angle
120.36
°
γ angle
120.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Tl3Pd2)2
Sr
1.00 · 9.1%
Tl
6.00 · 54.5%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.2614
eV/atom
Corrected total energy
-39.5343
eV
Raw total energy
-39.5343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
6.4200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

TlPd SrTl2Pd Tl

Computed at

2022-04-08 13:27:57.273249

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: agm003662368).

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 agm003662368
data_agm003662368
_cell_length_a     7.29078
_cell_length_b     7.29078
_cell_length_c     7.29078
_cell_angle_alpha  89.37491
_cell_angle_beta   120.36155
_cell_angle_gamma  120.36155
_cell_volume       272.52066
_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 0.00000 1.00000
  Tl1 Tl 1.00000 0.88628 0.53030 1.00000
  Tl2 Tl 1.00000 0.53030 0.88628 1.00000
  Tl3 Tl 0.64402 0.11372 0.11372 1.00000
  Tl4 Tl 0.50000 0.00000 0.50000 1.00000
  Tl5 Tl 0.35598 0.46970 0.46970 1.00000
  Tl6 Tl 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 1.00000 0.25625 0.59914 1.00000
  Pd2 Pd 0.65712 0.40086 0.40086 1.00000
  Pd3 Pd 1.00000 0.59914 0.25625 1.00000
  Pd4 Pd 0.34288 0.74375 0.74375 1.00000
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