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Tb2DyFe9

Alexandria ALEX

Alex-ID: agm044705666 · Space group: R3m (#160)

Basic Information

Formula
Tb2DyFe9
Alex-ID
agm044705666
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
182.69
ų
Cell a
8.6327
Å
Cell b
8.6327
Å
Cell c
8.6327
Å
α angle
34.35
°
β angle
34.35
°
γ angle
34.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2DyFe9
Tb
2.00 · 16.7%
Dy
1.00 · 8.3%
Fe
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.0656
eV/atom
Corrected total energy
-90.8192
eV
Raw total energy
-90.8192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
13.1943
Total magnetisation
17.4670
μB

Additional Information

Prototype ID

AB2C9_358_spg160

Decomposition

TbDy3Fe8 TbFe3 Dy5Fe19

Computed at

2024-10-26 16:25:40.219656

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: agm044705666).

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 agm044705666
data_agm044705666
_cell_length_a     8.63269
_cell_length_b     8.63269
_cell_length_c     8.63269
_cell_angle_alpha  34.35077
_cell_angle_beta   34.35077
_cell_angle_gamma  34.35077
_cell_volume       182.68790
_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 0.14197 0.14197 0.14197 1.00000
  Tb2 Tb 0.99988 0.99988 0.99988 1.00000
  Dy1 Dy 0.85811 0.85811 0.85811 1.00000
  Fe1 Fe 0.91746 0.41921 0.41921 1.00000
  Fe2 Fe 0.41921 0.41921 0.91746 1.00000
  Fe3 Fe 0.41921 0.91746 0.41921 1.00000
  Fe4 Fe 0.08255 0.58076 0.58076 1.00000
  Fe5 Fe 0.58076 0.58076 0.08255 1.00000
  Fe6 Fe 0.58076 0.08255 0.58076 1.00000
  Fe7 Fe 0.66733 0.66733 0.66733 1.00000
  Fe8 Fe 0.33265 0.33265 0.33265 1.00000
  Fe9 Fe 0.50010 0.50010 0.50010 1.00000
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