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Tb5Dy8Tm

Alexandria ALEX

Alex-ID: agm006113832 · Space group: I-4 (#82)

Basic Information

Formula
Tb5Dy8Tm
Alex-ID
agm006113832
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
454.70
ų
Cell a
8.3951
Å
Cell b
8.3951
Å
Cell c
8.3951
Å
α angle
110.85
°
β angle
110.85
°
γ angle
106.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Dy8Tm
Tb
5.00 · 35.7%
Dy
8.00 · 57.1%
Tm
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2630
eV/atom
Formation energy
0.2578
eV/atom
Corrected total energy
-60.8540
eV
Raw total energy
-60.8540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0562
eV
DOS at Fermi level
20.1443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

DyTm5 TbDy5 Tb5Dy

Computed at

2023-08-14 14:14:08.938983

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: agm006113832).

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 agm006113832
data_agm006113832
_cell_length_a     8.39508
_cell_length_b     8.39508
_cell_length_c     8.39508
_cell_angle_alpha  110.84719
_cell_angle_beta   110.84719
_cell_angle_gamma  106.75300
_cell_volume       454.69805
_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 0.03316 0.71225 0.89793 1.00000
  Tb2 Tb 0.86477 0.96684 0.67909 1.00000
  Tb3 Tb 0.81432 0.13523 0.10207 1.00000
  Tb4 Tb 0.50000 0.50000 0.00000 1.00000
  Tb5 Tb 0.28775 0.18568 0.32091 1.00000
  Dy1 Dy 0.16523 0.42783 0.08799 1.00000
  Dy2 Dy 0.92276 0.83477 0.26260 1.00000
  Dy3 Dy 0.73061 0.47642 0.39486 1.00000
  Dy4 Dy 0.66426 0.26939 0.74581 1.00000
  Dy5 Dy 0.52358 0.91845 0.25419 1.00000
  Dy6 Dy 0.57217 0.66016 0.73740 1.00000
  Dy7 Dy 0.33984 0.07724 0.91201 1.00000
  Dy8 Dy 0.08155 0.33574 0.60514 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
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