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Y6TlZn2

Alexandria ALEX

Alex-ID: agm005697573 · Space group: Immm (#71)

Basic Information

Formula
Y6TlZn2
Alex-ID
agm005697573
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
499.11
ų
Cell a
8.6602
Å
Cell b
8.6602
Å
Cell c
8.6602
Å
α angle
106.70
°
β angle
111.10
°
γ angle
110.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6TlZn2
Y
12.00 · 66.7%
Tl
2.00 · 11.1%
Zn
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.2535
eV/atom
Corrected total energy
-91.9649
eV
Raw total energy
-91.9649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
17.2081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Y2Zn Y5Tl3 Y

Computed at

2023-07-10 16:58:37.035330

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: agm005697573).

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 agm005697573
data_agm005697573
_cell_length_a     8.66023
_cell_length_b     8.66023
_cell_length_c     8.66023
_cell_angle_alpha  106.69587
_cell_angle_beta   111.09870
_cell_angle_gamma  110.65455
_cell_volume       499.11341
_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 0.53968 0.72355 0.81612 1.00000
  Y2 Y 0.46032 0.27645 0.18388 1.00000
  Y3 Y 0.09257 0.27645 0.81612 1.00000
  Y4 Y 0.90743 0.72355 0.18388 1.00000
  Y5 Y 0.79500 0.76069 0.55569 1.00000
  Y6 Y 0.20500 0.23931 0.44431 1.00000
  Y7 Y 0.20500 0.76069 0.96569 1.00000
  Y8 Y 0.79500 0.23931 0.03431 1.00000
  Y9 Y 0.70859 0.39139 0.68280 1.00000
  Y10 Y 0.29141 0.60861 0.31720 1.00000
  Y11 Y 0.29141 0.97421 0.68280 1.00000
  Y12 Y 0.70859 0.02579 0.31720 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.37710 0.87710 1.00000
  Zn2 Zn 0.50000 0.62290 0.12290 1.00000
  Zn3 Zn 0.63738 0.00000 0.63738 1.00000
  Zn4 Zn 0.36262 1.00000 0.36262 1.00000
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