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Y3TlIn2

Alexandria ALEX

Alex-ID: agm043769321 · Space group: P-3m1 (#164)

Basic Information

Formula
Y3TlIn2
Alex-ID
agm043769321
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
323.51
ų
Cell a
5.3399
Å
Cell b
5.3399
Å
Cell c
13.1005
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3TlIn2
Y
6.00 · 50.0%
Tl
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.4439
eV/atom
Corrected total energy
-59.9169
eV
Raw total energy
-59.9169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Y4Tl3In Y4TlIn3

Computed at

2025-01-25 09:17:39

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: agm043769321).

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 agm043769321
data_agm043769321
_cell_length_a     5.33991
_cell_length_b     5.33991
_cell_length_c     13.10051
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       323.50898
_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 0.33333 0.66667 0.91607 1.00000
  Y2 Y 0.66667 0.33333 0.58270 1.00000
  Y3 Y 0.00000 0.00000 0.25102 1.00000
  Y4 Y 0.00000 0.00000 0.74898 1.00000
  Y5 Y 0.33333 0.66667 0.41730 1.00000
  Y6 Y 0.66667 0.33333 0.08393 1.00000
  Tl1 Tl 0.33333 0.66667 0.16672 1.00000
  Tl2 Tl 0.66667 0.33333 0.83328 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.33333 0.66667 0.66633 1.00000
  In3 In 0.66667 0.33333 0.33367 1.00000
  In4 In 0.00000 0.00000 0.50000 1.00000
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