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Y5Tl6Cd

Alexandria ALEX

Alex-ID: agm006077136 · Space group: Immm (#71)

Basic Information

Formula
Y5Tl6Cd
Alex-ID
agm006077136
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
327.75
ų
Cell a
5.2186
Å
Cell b
7.7835
Å
Cell c
9.3307
Å
α angle
114.65
°
β angle
106.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Tl6Cd
Y
5.00 · 41.7%
Tl
6.00 · 50.0%
Cd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-0.3125
eV/atom
Corrected total energy
-51.1867
eV
Raw total energy
-51.1867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Y3Tl5 YTl YTlCd

Computed at

2023-09-11 12:12:51.360551

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: agm006077136).

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 agm006077136
data_agm006077136
_cell_length_a     5.21864
_cell_length_b     7.78345
_cell_length_c     9.33069
_cell_angle_alpha  114.65143
_cell_angle_beta   106.24002
_cell_angle_gamma  89.99834
_cell_volume       327.75073
_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 0.35649 0.85649 0.71298 1.00000
  Y2 Y 0.67425 0.67425 0.34850 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.32575 0.32575 0.65150 1.00000
  Y5 Y 0.64351 0.14351 0.28702 1.00000
  Tl1 Tl 0.16905 0.42558 0.33809 1.00000
  Tl2 Tl 0.16904 0.91250 0.33809 1.00000
  Tl3 Tl 0.50001 0.26941 0.00000 1.00000
  Tl4 Tl 0.49999 0.73059 1.00000 1.00000
  Tl5 Tl 0.83096 0.08750 0.66191 1.00000
  Tl6 Tl 0.83095 0.57442 0.66191 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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