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Tb2Dy12Tm

Alexandria ALEX

Alex-ID: agm005809790 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy12Tm
Alex-ID
agm005809790
Elements
3
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
950.78
ų
Cell a
6.5921
Å
Cell b
6.5921
Å
Cell c
24.7386
Å
α angle
83.38
°
β angle
83.38
°
γ angle
115.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy12Tm
Tb
4.00 · 13.3%
Dy
24.00 · 80.0%
Tm
2.00 · 6.7%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
0.1207
eV/atom
Corrected total energy
-134.3401
eV
Raw total energy
-134.3401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
48.2108
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB2C12_73_spg12

Decomposition

Dy5Tm DyTm5 TbDy5

Computed at

2023-07-18 06:15:03.900663

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: agm005809790).

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 agm005809790
data_agm005809790
_cell_length_a     6.59212
_cell_length_b     6.59212
_cell_length_c     24.73859
_cell_angle_alpha  83.38308
_cell_angle_beta   83.38309
_cell_angle_gamma  115.10374
_cell_volume       950.77828
_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 0.54828 0.04828 0.27177 1.00000
  Tb2 Tb 0.04177 0.54177 0.27161 1.00000
  Tb3 Tb 0.95172 0.45172 0.72823 1.00000
  Tb4 Tb 0.45823 0.95823 0.72839 1.00000
  Dy1 Dy 0.40846 0.39577 0.79948 1.00000
  Dy2 Dy 0.89577 0.90846 0.79948 1.00000
  Dy3 Dy 0.55554 0.55587 0.92690 1.00000
  Dy4 Dy 0.10603 0.60603 0.85994 1.00000
  Dy5 Dy 0.00485 0.99988 0.32962 1.00000
  Dy6 Dy 0.39397 0.89397 0.14006 1.00000
  Dy7 Dy 0.81730 0.31730 0.57513 1.00000
  Dy8 Dy 0.49988 0.50485 0.32962 1.00000
  Dy9 Dy 0.05587 0.05554 0.92690 1.00000
  Dy10 Dy 0.94446 0.94413 0.07310 1.00000
  Dy11 Dy 0.33201 0.33339 0.55537 1.00000
  Dy12 Dy 0.68270 0.18270 0.42487 1.00000
  Dy13 Dy 0.00012 0.99515 0.67038 1.00000
  Dy14 Dy 0.16799 0.16661 0.44463 1.00000
  Dy15 Dy 0.44413 0.44446 0.07310 1.00000
  Dy16 Dy 0.66661 0.66799 0.44463 1.00000
  Dy17 Dy 0.83339 0.83201 0.55537 1.00000
  Dy18 Dy 0.09154 0.10423 0.20052 1.00000
  Dy19 Dy 0.32019 0.82019 0.57331 1.00000
  Dy20 Dy 0.49515 0.50012 0.67038 1.00000
  Dy21 Dy 0.60033 0.10033 0.86782 1.00000
  Dy22 Dy 0.60423 0.59154 0.20052 1.00000
  Dy23 Dy 0.17981 0.67981 0.42669 1.00000
  Dy24 Dy 0.89967 0.39967 0.13218 1.00000
  Tm1 Tm 0.49742 0.99742 0.00351 1.00000
  Tm2 Tm 0.00258 0.50258 0.99649 1.00000
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