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Tb(DyTm3)2

Alexandria ALEX

Alex-ID: agm024487697 · Space group: C2/m (#12)

Basic Information

Formula
Tb(DyTm3)2
Alex-ID
agm024487697
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.42
ų
Cell a
9.3584
Å
Cell b
9.3584
Å
Cell c
9.3717
Å
α angle
64.58
°
β angle
115.42
°
γ angle
158.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(DyTm3)2
Tb
1.00 · 11.1%
Dy
2.00 · 22.2%
Tm
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.0015
eV/atom
Corrected total energy
-40.6824
eV
Raw total energy
-40.6824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_5024_spg2

Decomposition

DyTm5 TbDy5 Tb5Dy

Computed at

2025-01-19 10:50:57

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: agm024487697).

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 agm024487697
data_agm024487697
_cell_length_a     9.35843
_cell_length_b     9.35843
_cell_length_c     9.37169
_cell_angle_alpha  64.57760
_cell_angle_beta   115.42240
_cell_angle_gamma  158.26071
_cell_volume       273.41824
_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 0.50000 1.00000
  Dy1 Dy 0.85221 0.14779 0.83404 1.00000
  Dy2 Dy 0.14779 0.85221 0.16596 1.00000
  Tm1 Tm 0.33300 0.66700 0.49862 1.00000
  Tm2 Tm 0.66700 0.33300 0.50138 1.00000
  Tm3 Tm 0.81450 0.18550 0.16541 1.00000
  Tm4 Tm 0.18550 0.81450 0.83459 1.00000
  Tm5 Tm 0.51877 0.48123 0.83365 1.00000
  Tm6 Tm 0.48123 0.51877 0.16635 1.00000
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