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Y6TlPt2

Alexandria ALEX

Alex-ID: agm005694854 · Space group: Immm (#71)

Basic Information

Formula
Y6TlPt2
Alex-ID
agm005694854
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
488.71
ų
Cell a
8.6103
Å
Cell b
8.6103
Å
Cell c
8.6103
Å
α angle
104.87
°
β angle
110.37
°
γ angle
113.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6TlPt2
Y
12.00 · 66.7%
Tl
2.00 · 11.1%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.7086
eV/atom
Corrected total energy
-119.3966
eV
Raw total energy
-119.3966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
17.3187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Y4TlPt Y2Pt

Computed at

2023-07-10 15:02:04.690784

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: agm005694854).

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 agm005694854
data_agm005694854
_cell_length_a     8.61035
_cell_length_b     8.61034
_cell_length_c     8.61035
_cell_angle_alpha  104.86972
_cell_angle_beta   110.36714
_cell_angle_gamma  113.28739
_cell_volume       488.70660
_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
  Y1 Y 0.52597 0.70849 0.81748 1.00000
  Y2 Y 0.47403 0.29151 0.18252 1.00000
  Y3 Y 0.10899 0.29151 0.81748 1.00000
  Y4 Y 0.89101 0.70849 0.18252 1.00000
  Y5 Y 0.79738 0.76446 0.56184 1.00000
  Y6 Y 0.20262 0.23554 0.43816 1.00000
  Y7 Y 0.20262 0.76446 0.96707 1.00000
  Y8 Y 0.79738 0.23554 0.03293 1.00000
  Y9 Y 0.69742 0.36674 0.66932 1.00000
  Y10 Y 0.30258 0.63326 0.33068 1.00000
  Y11 Y 0.30258 0.97190 0.66932 1.00000
  Y12 Y 0.69742 0.02810 0.33068 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 0.36528 0.86528 1.00000
  Pt2 Pt 0.50000 0.63472 0.13472 1.00000
  Pt3 Pt 0.65764 1.00000 0.65764 1.00000
  Pt4 Pt 0.34236 0.00000 0.34236 1.00000
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