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YNbTl2

Alexandria ALEX

Alex-ID: agm002903444 · Space group: I-42d (#122)

Basic Information

Formula
YNbTl2
Alex-ID
agm002903444
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
216.12
ų
Cell a
4.4946
Å
Cell b
4.4946
Å
Cell c
11.1605
Å
α angle
78.38
°
β angle
78.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YNbTl2
Y
2.00 · 25.0%
Tl
4.00 · 50.0%
Nb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7456
eV/atom
Formation energy
0.5249
eV/atom
Corrected total energy
-38.3314
eV
Raw total energy
-38.3314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.5586
Total magnetisation
2.6571
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Y3Tl5 YTl3 Nb

Computed at

2016-12-16 14:59:47

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: agm002903444).

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 agm002903444
data_agm002903444
_cell_length_a     4.49457
_cell_length_b     4.49457
_cell_length_c     11.16045
_cell_angle_alpha  78.38342
_cell_angle_beta   78.38342
_cell_angle_gamma  90.00000
_cell_volume       216.11925
_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 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.25000 0.75000 0.50000 1.00000
  Tl1 Tl 0.65211 0.12500 0.25000 1.00000
  Tl2 Tl 0.09789 0.62500 0.25000 1.00000
  Tl3 Tl 0.37500 0.34789 0.75000 1.00000
  Tl4 Tl 0.87500 0.90211 0.75000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
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