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Y6TaSn8

Alexandria ALEX

Alex-ID: agm072142179 · Space group: R-3 (#148)

Basic Information

Formula
Y6TaSn8
Alex-ID
agm072142179
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
407.48
ų
Cell a
7.8927
Å
Cell b
7.8927
Å
Cell c
7.8927
Å
α angle
68.12
°
β angle
68.12
°
γ angle
68.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6TaSn8
Y
6.00 · 40.0%
Ta
1.00 · 6.7%
Sn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1645
eV/atom
Formation energy
-0.4897
eV/atom
Corrected total energy
-89.9993
eV
Raw total energy
-89.9993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

YSn2 Ta YSn

Computed at

2024-10-08 12:02:56.123159

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: agm072142179).

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 agm072142179
data_agm072142179
_cell_length_a     7.89274
_cell_length_b     7.89274
_cell_length_c     7.89274
_cell_angle_alpha  68.11777
_cell_angle_beta   68.11777
_cell_angle_gamma  68.11777
_cell_volume       407.47934
_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 0.15689 0.65238 0.41529 1.00000
  Y2 Y 0.41529 0.15689 0.65238 1.00000
  Y3 Y 0.65238 0.41529 0.15689 1.00000
  Y4 Y 0.84311 0.34762 0.58471 1.00000
  Y5 Y 0.58471 0.84311 0.34762 1.00000
  Y6 Y 0.34762 0.58471 0.84311 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.28666 0.28666 0.28666 1.00000
  Sn2 Sn 0.71334 0.71334 0.71334 1.00000
  Sn3 Sn 0.86156 0.04966 0.38307 1.00000
  Sn4 Sn 0.38307 0.86156 0.04966 1.00000
  Sn5 Sn 0.04966 0.38307 0.86156 1.00000
  Sn6 Sn 0.13844 0.95034 0.61693 1.00000
  Sn7 Sn 0.61693 0.13844 0.95034 1.00000
  Sn8 Sn 0.95034 0.61693 0.13844 1.00000
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