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Sr6TlPt2

Alexandria ALEX

Alex-ID: agm005695046 · Space group: Immm (#71)

Basic Information

Formula
Sr6TlPt2
Alex-ID
agm005695046
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
633.99
ų
Cell a
9.3994
Å
Cell b
9.3994
Å
Cell c
9.3994
Å
α angle
103.82
°
β angle
110.63
°
γ angle
114.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6TlPt2
Sr
12.00 · 66.7%
Tl
2.00 · 11.1%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.5165
eV/atom
Corrected total energy
-58.6550
eV
Raw total energy
-58.6549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
17.1864
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Sr5TlPt2 Sr4Pt SrTl

Computed at

2023-07-09 15:33:46.223314

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: agm005695046).

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 agm005695046
data_agm005695046
_cell_length_a     9.39937
_cell_length_b     9.39937
_cell_length_c     9.39937
_cell_angle_alpha  103.81644
_cell_angle_beta   110.62898
_cell_angle_gamma  114.13406
_cell_volume       633.98590
_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 0.53531 0.71096 0.82435 1.00000
  Sr2 Sr 0.46469 0.28904 0.17565 1.00000
  Sr3 Sr 0.11339 0.28904 0.82435 1.00000
  Sr4 Sr 0.88661 0.71096 0.17565 1.00000
  Sr5 Sr 0.80438 0.76025 0.56463 1.00000
  Sr6 Sr 0.19562 0.23975 0.43537 1.00000
  Sr7 Sr 0.19562 0.76025 0.95587 1.00000
  Sr8 Sr 0.80438 0.23975 0.04413 1.00000
  Sr9 Sr 0.68050 0.34194 0.66144 1.00000
  Sr10 Sr 0.31950 0.65806 0.33856 1.00000
  Sr11 Sr 0.31950 0.98094 0.66144 1.00000
  Sr12 Sr 0.68050 0.01906 0.33856 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.37475 0.87475 1.00000
  Pt2 Pt 0.50000 0.62525 0.12525 1.00000
  Pt3 Pt 0.67742 0.00000 0.67742 1.00000
  Pt4 Pt 0.32258 1.00000 0.32258 1.00000
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