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Tb3Dy6Tl

Alexandria ALEX

Alex-ID: agm005996676 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tb3Dy6Tl
Alex-ID
agm005996676
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
622.55
ų
Cell a
3.4982
Å
Cell b
12.7285
Å
Cell c
14.2180
Å
α angle
100.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy6Tl
Tb
6.00 · 30.0%
Dy
12.00 · 60.0%
Tl
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
0.0165
eV/atom
Corrected total energy
-87.4410
eV
Raw total energy
-87.4410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
28.0583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_300_spg11

Decomposition

TbDy5 Tb5Dy Tb5Tl3

Computed at

2023-09-22 13:02:29

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: agm005996676).

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 agm005996676
data_agm005996676
_cell_length_a     3.49817
_cell_length_b     12.72853
_cell_length_c     14.21803
_cell_angle_alpha  100.46601
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       622.54728
_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 0.75000 0.42228 0.90320 1.00000
  Tb2 Tb 0.25000 0.57772 0.09680 1.00000
  Tb3 Tb 0.75000 0.62992 0.50277 1.00000
  Tb4 Tb 0.25000 0.37008 0.49723 1.00000
  Tb5 Tb 0.75000 0.07355 0.10270 1.00000
  Tb6 Tb 0.25000 0.92645 0.89730 1.00000
  Dy1 Dy 0.75000 0.48917 0.69055 1.00000
  Dy2 Dy 0.25000 0.51083 0.30945 1.00000
  Dy3 Dy 0.75000 0.80832 0.07522 1.00000
  Dy4 Dy 0.25000 0.19168 0.92478 1.00000
  Dy5 Dy 0.75000 0.34135 0.11758 1.00000
  Dy6 Dy 0.25000 0.65865 0.88242 1.00000
  Dy7 Dy 0.75000 0.75267 0.30735 1.00000
  Dy8 Dy 0.25000 0.24733 0.69265 1.00000
  Dy9 Dy 0.75000 0.11388 0.46704 1.00000
  Dy10 Dy 0.25000 0.88612 0.53296 1.00000
  Dy11 Dy 0.75000 0.77336 0.71429 1.00000
  Dy12 Dy 0.25000 0.22664 0.28571 1.00000
  Tl1 Tl 0.75000 0.03339 0.72256 1.00000
  Tl2 Tl 0.25000 0.96661 0.27744 1.00000
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