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Tb8DyTm3

Alexandria ALEX

Alex-ID: agm005961768 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb8DyTm3
Alex-ID
agm005961768
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
445.16
ų
Cell a
7.6358
Å
Cell b
7.6358
Å
Cell c
9.3512
Å
α angle
114.10
°
β angle
114.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8DyTm3
Tb
8.00 · 66.7%
Dy
1.00 · 8.3%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.7247
eV/atom
Formation energy
0.7198
eV/atom
Corrected total energy
-46.4392
eV
Raw total energy
-46.4392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_9_spg139

Decomposition

Tb5Tm4 Tb5Dy TbTm5

Computed at

2023-09-12 20:51:35

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: agm005961768).

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 agm005961768
data_agm005961768
_cell_length_a     7.63578
_cell_length_b     7.63578
_cell_length_c     9.35119
_cell_angle_alpha  114.09675
_cell_angle_beta   114.09674
_cell_angle_gamma  90.00000
_cell_volume       445.15629
_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 0.87460 0.37577 0.25037 1.00000
  Tb2 Tb 0.37577 0.37577 0.25037 1.00000
  Tb3 Tb 0.12540 0.12540 0.74963 1.00000
  Tb4 Tb 0.62423 0.12540 0.74963 1.00000
  Tb5 Tb 0.37577 0.87460 0.25037 1.00000
  Tb6 Tb 0.87460 0.87460 0.25037 1.00000
  Tb7 Tb 0.62423 0.62423 0.74963 1.00000
  Tb8 Tb 0.12540 0.62423 0.74963 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.75000 0.25000 0.50000 1.00000
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