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Tb3Dy2Ho5

Alexandria ALEX

Alex-ID: agm005604367 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Tb3Dy2Ho5
Alex-ID
agm005604367
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
643.66
ų
Cell a
9.4181
Å
Cell b
9.4016
Å
Cell c
11.0253
Å
α angle
125.66
°
β angle
125.69
°
γ angle
68.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy2Ho5
Tb
6.00 · 30.0%
Dy
4.00 · 20.0%
Ho
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2087
eV/atom
Formation energy
0.2041
eV/atom
Corrected total energy
-87.9118
eV
Raw total energy
-87.9118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
38.8658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Tb2DyHo6 Tb2Ho TbDy5

Computed at

2023-06-25 12:38:40.406473

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: agm005604367).

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 agm005604367
data_agm005604367
_cell_length_a     9.41806
_cell_length_b     9.40161
_cell_length_c     11.02531
_cell_angle_alpha  125.66028
_cell_angle_beta   125.69361
_cell_angle_gamma  68.48895
_cell_volume       643.65793
_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 0.23095 0.98095 0.96190 1.00000
  Tb2 Tb 0.76905 0.01905 0.03810 1.00000
  Tb3 Tb 0.73191 0.46924 0.24837 1.00000
  Tb4 Tb 0.26809 0.53076 0.75163 1.00000
  Tb5 Tb 0.01647 0.77913 0.24837 1.00000
  Tb6 Tb 0.98353 0.22087 0.75163 1.00000
  Dy1 Dy 0.77610 0.01289 0.74171 1.00000
  Dy2 Dy 0.22390 0.98711 0.25829 1.00000
  Dy3 Dy 0.46561 0.72882 0.74171 1.00000
  Dy4 Dy 0.53439 0.27118 0.25829 1.00000
  Ho1 Ho 0.27394 0.52394 0.04787 1.00000
  Ho2 Ho 0.72606 0.47606 0.95213 1.00000
  Ho3 Ho 0.02303 0.77303 0.54605 1.00000
  Ho4 Ho 0.52761 0.27761 0.55523 1.00000
  Ho5 Ho 0.97697 0.22697 0.45395 1.00000
  Ho6 Ho 0.47239 0.72239 0.44477 1.00000
  Ho7 Ho 0.85597 0.60616 0.74047 1.00000
  Ho8 Ho 0.14403 0.39384 0.25953 1.00000
  Ho9 Ho 0.38450 0.13431 0.74047 1.00000
  Ho10 Ho 0.61550 0.86569 0.25953 1.00000
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