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Y6TlCu2

Alexandria ALEX

Alex-ID: agm005697304 · Space group: Immm (#71)

Basic Information

Formula
Y6TlCu2
Alex-ID
agm005697304
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
484.07
ų
Cell a
8.5775
Å
Cell b
8.5775
Å
Cell c
8.5775
Å
α angle
106.16
°
β angle
109.33
°
γ angle
113.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6TlCu2
Y
12.00 · 66.7%
Tl
2.00 · 11.1%
Cu
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.2049
eV/atom
Corrected total energy
-102.6166
eV
Raw total energy
-102.6166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0521
eV
DOS at Fermi level
18.0708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Y5Tl3 Y YCu

Computed at

2023-07-06 23:32:01.790985

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: agm005697304).

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 agm005697304
data_agm005697304
_cell_length_a     8.57752
_cell_length_b     8.57752
_cell_length_c     8.57752
_cell_angle_alpha  106.15604
_cell_angle_beta   109.32995
_cell_angle_gamma  113.00043
_cell_volume       484.06587
_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 0.53104 0.71574 0.81530 1.00000
  Y2 Y 0.46896 0.28426 0.18470 1.00000
  Y3 Y 0.09956 0.28426 0.81530 1.00000
  Y4 Y 0.90044 0.71574 0.18470 1.00000
  Y5 Y 0.80123 0.76270 0.56393 1.00000
  Y6 Y 0.19877 0.23730 0.43607 1.00000
  Y7 Y 0.19877 0.76270 0.96147 1.00000
  Y8 Y 0.80123 0.23730 0.03853 1.00000
  Y9 Y 0.69386 0.37126 0.67741 1.00000
  Y10 Y 0.30614 0.62874 0.32259 1.00000
  Y11 Y 0.30614 0.98355 0.67741 1.00000
  Y12 Y 0.69386 0.01645 0.32259 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.38134 0.88134 1.00000
  Cu2 Cu 0.50000 0.61866 0.11866 1.00000
  Cu3 Cu 0.65055 0.00000 0.65055 1.00000
  Cu4 Cu 0.34945 1.00000 0.34945 1.00000
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