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Y3(Tl2Zn)2

Alexandria ALEX

Alex-ID: agm005601713 · Space group: C2/m (#12)

Basic Information

Formula
Y3(Tl2Zn)2
Alex-ID
agm005601713
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.16
ų
Cell a
4.7963
Å
Cell b
6.1715
Å
Cell c
9.0354
Å
α angle
112.51
°
β angle
90.00
°
γ angle
112.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(Tl2Zn)2
Y
3.00 · 33.3%
Tl
4.00 · 44.4%
Zn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.2637
eV/atom
Corrected total energy
-33.7842
eV
Raw total energy
-33.7842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

Y3Tl5 YTlZn YTl3

Computed at

2023-06-29 07:51:47.205132

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: agm005601713).

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 agm005601713
data_agm005601713
_cell_length_a     4.79633
_cell_length_b     6.17146
_cell_length_c     9.03539
_cell_angle_alpha  112.50687
_cell_angle_beta   90.00000
_cell_angle_gamma  112.86676
_cell_volume       224.15942
_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 0.66801 0.33603 0.66835 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.33199 0.66397 0.33165 1.00000
  Tl1 Tl 0.69077 0.38155 0.04028 1.00000
  Tl2 Tl 0.30923 0.61845 0.95972 1.00000
  Tl3 Tl 0.91158 0.82316 0.58511 1.00000
  Tl4 Tl 0.08842 0.17684 0.41489 1.00000
  Zn1 Zn 0.58248 0.16496 0.26336 1.00000
  Zn2 Zn 0.41752 0.83504 0.73664 1.00000
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