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Tb2Dy5

Alexandria ALEX

Alex-ID: agm010147596 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy5
Alex-ID
agm010147596
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.39
ų
Cell a
3.5147
Å
Cell b
8.5185
Å
Cell c
8.7487
Å
α angle
114.26
°
β angle
101.58
°
γ angle
101.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy5
Tb
2.00 · 28.6%
Dy
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
0.0412
eV/atom
Corrected total energy
-31.9948
eV
Raw total energy
-31.9948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_491_spg2

Decomposition

TbDy5 Tb5Dy

Computed at

2024-05-05 20:16:34.041935

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: agm010147596).

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 agm010147596
data_agm010147596
_cell_length_a     3.51473
_cell_length_b     8.51852
_cell_length_c     8.74874
_cell_angle_alpha  114.25537
_cell_angle_beta   101.58376
_cell_angle_gamma  101.90513
_cell_volume       221.38646
_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 0.41070 0.11522 0.70680 1.00000
  Tb2 Tb 0.58930 0.88478 0.29320 1.00000
  Dy1 Dy 0.80472 0.44545 0.16331 1.00000
  Dy2 Dy 0.19528 0.55455 0.83669 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.64033 0.71032 0.56989 1.00000
  Dy5 Dy 0.35967 0.28968 0.43011 1.00000
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