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Tb2Dy5Tl

Alexandria ALEX

Alex-ID: agm005985239 · Space group: Immm (#71)

Basic Information

Formula
Tb2Dy5Tl
Alex-ID
agm005985239
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
249.40
ų
Cell a
3.5470
Å
Cell b
6.6781
Å
Cell c
11.1861
Å
α angle
107.37
°
β angle
99.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy5Tl
Tb
2.00 · 25.0%
Dy
5.00 · 62.5%
Tl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1191
eV/atom
Formation energy
0.0134
eV/atom
Corrected total energy
-34.5421
eV
Raw total energy
-34.5421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
11.3937
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB2C5_1100_spg71

Decomposition

Dy9Tl4 TbDy5 Tb5Tl3

Computed at

2023-09-05 10:53:06

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: agm005985239).

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 agm005985239
data_agm005985239
_cell_length_a     3.54698
_cell_length_b     6.67810
_cell_length_c     11.18614
_cell_angle_alpha  107.36747
_cell_angle_beta   99.09166
_cell_angle_gamma  89.99999
_cell_volume       249.39734
_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 0.23901 0.73925 0.47851 1.00000
  Tb2 Tb 0.76099 0.26075 0.52149 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.61441 0.36440 0.22935 1.00000
  Dy3 Dy 0.38559 0.63560 0.77065 1.00000
  Dy4 Dy 0.61441 0.86495 0.22935 1.00000
  Dy5 Dy 0.38559 0.13505 0.77065 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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