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Tb4Dy5

Alexandria ALEX

Alex-ID: agm009152259 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Dy5
Alex-ID
agm009152259
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.78
ų
Cell a
9.4500
Å
Cell b
9.4500
Å
Cell c
8.8044
Å
α angle
76.44
°
β angle
76.44
°
γ angle
21.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy5
Tb
4.00 · 44.4%
Dy
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.0013
eV/atom
Corrected total energy
-41.5593
eV
Raw total energy
-41.5593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_95_spg12

Decomposition

TbDy5 Tb5Dy

Computed at

2024-08-05 02:55:35.967628

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: agm009152259).

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 agm009152259
data_agm009152259
_cell_length_a     9.45001
_cell_length_b     9.45001
_cell_length_c     8.80443
_cell_angle_alpha  76.44215
_cell_angle_beta   76.44215
_cell_angle_gamma  21.81872
_cell_volume       283.77950
_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 0.40724 0.40724 0.83381 1.00000
  Tb2 Tb 0.59276 0.59276 0.16619 1.00000
  Tb3 Tb 0.66665 0.66665 0.50008 1.00000
  Tb4 Tb 0.33335 0.33335 0.49992 1.00000
  Dy1 Dy 0.25949 0.25949 0.16632 1.00000
  Dy2 Dy 0.74051 0.74051 0.83368 1.00000
  Dy3 Dy 0.07393 0.07393 0.83359 1.00000
  Dy4 Dy 0.92607 0.92607 0.16641 1.00000
  Dy5 Dy 0.00000 0.00000 0.50000 1.00000
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