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TbDy2Tl3

Alexandria ALEX

Alex-ID: agm017752469 · Space group: Imma (#74)

Basic Information

Formula
TbDy2Tl3
Alex-ID
agm017752469
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
329.27
ų
Cell a
9.3272
Å
Cell b
9.3272
Å
Cell c
9.3272
Å
α angle
146.39
°
β angle
132.29
°
γ angle
59.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2Tl3
Tb
2.00 · 16.7%
Dy
4.00 · 33.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.3424
eV/atom
Corrected total energy
-45.9861
eV
Raw total energy
-45.9861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
11.2588
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

TbDy2Tl3

Computed at

2025-01-07 03:57:27

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: agm017752469).

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 agm017752469
data_agm017752469
_cell_length_a     9.32720
_cell_length_b     9.32720
_cell_length_c     9.32720
_cell_angle_alpha  146.39216
_cell_angle_beta   132.29107
_cell_angle_gamma  59.61933
_cell_volume       329.26540
_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 0.58288 0.33288 0.25000 1.00000
  Tb2 Tb 0.41712 0.66712 0.75000 1.00000
  Dy1 Dy 0.91643 0.66643 0.25000 1.00000
  Dy2 Dy 0.25068 0.00068 0.25000 1.00000
  Dy3 Dy 0.08357 0.33357 0.75000 1.00000
  Dy4 Dy 0.74932 0.99932 0.75000 1.00000
  Tl1 Tl 0.66822 0.16634 0.50189 1.00000
  Tl2 Tl 0.83555 0.83366 0.00189 1.00000
  Tl3 Tl 0.00000 0.50000 0.50000 1.00000
  Tl4 Tl 0.33178 0.83366 0.49811 1.00000
  Tl5 Tl 0.50000 0.50000 0.00000 1.00000
  Tl6 Tl 0.16445 0.16634 0.99811 1.00000
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