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TbDy5Tm3

Alexandria ALEX

Alex-ID: agm003565243 · Space group: C2/m (#12)

Basic Information

Formula
TbDy5Tm3
Alex-ID
agm003565243
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
605.33
ų
Cell a
9.2272
Å
Cell b
9.2272
Å
Cell c
12.6676
Å
α angle
51.45
°
β angle
51.45
°
γ angle
50.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy5Tm3
Tb
2.00 · 11.1%
Dy
10.00 · 55.6%
Tm
6.00 · 33.3%

Energy & Stability

Energy above hull
0.4426
eV/atom
Formation energy
0.4364
eV/atom
Corrected total energy
-74.2762
eV
Raw total energy
-74.2762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
26.0879
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C5_226_spg12

Decomposition

DyTm5 TbDy5 Tb5Dy

Computed at

2022-03-25 07:55:12.712614

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: agm003565243).

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 agm003565243
data_agm003565243
_cell_length_a     9.22721
_cell_length_b     9.22721
_cell_length_c     12.66764
_cell_angle_alpha  51.44690
_cell_angle_beta   51.44690
_cell_angle_gamma  50.84941
_cell_volume       605.33418
_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 0.89388 0.89388 0.87186 1.00000
  Tb2 Tb 0.10612 0.10612 0.12814 1.00000
  Dy1 Dy 0.92053 0.50811 0.22145 1.00000
  Dy2 Dy 0.32046 0.67954 0.00000 1.00000
  Dy3 Dy 0.63183 0.63183 0.06844 1.00000
  Dy4 Dy 0.44182 0.44182 0.43221 1.00000
  Dy5 Dy 0.55818 0.55818 0.56779 1.00000
  Dy6 Dy 0.36817 0.36817 0.93156 1.00000
  Dy7 Dy 0.50811 0.92053 0.22145 1.00000
  Dy8 Dy 0.67954 0.32046 0.00000 1.00000
  Dy9 Dy 0.07947 0.49189 0.77855 1.00000
  Dy10 Dy 0.49189 0.07947 0.77855 1.00000
  Tm1 Tm 0.69829 0.69829 0.68255 1.00000
  Tm2 Tm 0.83454 0.83454 0.33759 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tm4 Tm 0.00000 0.00000 0.50000 1.00000
  Tm5 Tm 0.30171 0.30171 0.31745 1.00000
  Tm6 Tm 0.16546 0.16546 0.66241 1.00000
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