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HEAS Data Platform · Materials Science Database

Tb3Dy3Tl2Ni

Alexandria ALEX

Alex-ID: agm031850397 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Tb3Dy3Tl2Ni
Alex-ID
agm031850397
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
248.90
ų
Cell a
8.7840
Å
Cell b
8.7840
Å
Cell c
3.7248
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy3Tl2Ni
Tb
3.00 · 33.3%
Dy
3.00 · 33.3%
Tl
2.00 · 22.2%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.2794
eV/atom
Corrected total energy
-40.7394
eV
Raw total energy
-40.7394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.5174
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Tb12TlNi5 Dy14(TlNi)3 Tb5Tl3

Computed at

2025-02-27 12:39:02

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: agm031850397).

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 agm031850397
data_agm031850397
_cell_length_a     8.78402
_cell_length_b     8.78402
_cell_length_c     3.72484
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       248.89957
_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
  Tb1 Tb 0.59992 0.59992 0.00000 1.00000
  Tb2 Tb 0.40008 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.40008 0.00000 1.00000
  Dy1 Dy 0.00000 0.76693 0.50000 1.00000
  Dy2 Dy 0.76693 0.00000 0.50000 1.00000
  Dy3 Dy 0.23307 0.23307 0.50000 1.00000
  Tl1 Tl 0.33333 0.66667 0.50000 1.00000
  Tl2 Tl 0.66667 0.33333 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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