Navigation

HEAS Data Platform · Materials Science Database

YTlNi

Alexandria ALEX

Alex-ID: agm005669693 · Space group: Cmcm (#63)

Basic Information

Formula
YTlNi
Alex-ID
agm005669693
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
132.94
ų
Cell a
4.1940
Å
Cell b
3.7049
Å
Cell c
8.7543
Å
α angle
102.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTlNi
Y
2.00 · 33.3%
Tl
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.3609
eV/atom
Corrected total energy
-31.3919
eV
Raw total energy
-31.3919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
4.1162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_684_spg38

Decomposition

YNi3 YTl3 Y2TlNi2

Computed at

2023-06-17 23:13:30.624943

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: agm005669693).

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 agm005669693
data_agm005669693
_cell_length_a     4.19400
_cell_length_b     3.70485
_cell_length_c     8.75427
_cell_angle_alpha  102.21627
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.94492
_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 0.25000 0.91310 0.82620 1.00000
  Y2 Y 0.75000 0.08690 0.17380 1.00000
  Tl1 Tl 0.75000 0.29744 0.59488 1.00000
  Tl2 Tl 0.25000 0.70256 0.40512 1.00000
  Ni1 Ni 0.25000 0.54052 0.08104 1.00000
  Ni2 Ni 0.75000 0.45948 0.91896 1.00000
Get direct link