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Tb(Dy3Tl)2

Alexandria ALEX

Alex-ID: agm005646071 · Space group: C2/m (#12)

Basic Information

Formula
Tb(Dy3Tl)2
Alex-ID
agm005646071
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.60
ų
Cell a
3.7389
Å
Cell b
6.6635
Å
Cell c
11.8204
Å
α angle
74.77
°
β angle
80.90
°
γ angle
73.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Dy3Tl)2
Tb
1.00 · 11.1%
Dy
6.00 · 66.7%
Tl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.1459
eV/atom
Corrected total energy
-38.3005
eV
Raw total energy
-38.3004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6048
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C6_669_spg12

Decomposition

Dy9Tl4 TbDy5 Tb5Tl3

Computed at

2023-07-09 18:24:24.600966

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: agm005646071).

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 agm005646071
data_agm005646071
_cell_length_a     3.73891
_cell_length_b     6.66352
_cell_length_c     11.82038
_cell_angle_alpha  74.76629
_cell_angle_beta   80.90015
_cell_angle_gamma  73.70690
_cell_volume       271.60119
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.68565 0.50419 0.12451 1.00000
  Dy2 Dy 0.31435 0.49581 0.87549 1.00000
  Dy3 Dy 0.30944 0.79636 0.58475 1.00000
  Dy4 Dy 0.98676 0.68110 0.34538 1.00000
  Dy5 Dy 0.01324 0.31890 0.65462 1.00000
  Dy6 Dy 0.69056 0.20364 0.41525 1.00000
  Tl1 Tl 0.36048 0.07205 0.20699 1.00000
  Tl2 Tl 0.63952 0.92795 0.79301 1.00000
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