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TbDy

Alexandria ALEX

Alex-ID: agm048588232 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
TbDy
Alex-ID
agm048588232
Elements
2
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
251.59
ų
Cell a
3.5569
Å
Cell b
6.1640
Å
Cell c
11.4750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy
Tb
4.00 · 50.0%
Dy
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
0.0041
eV/atom
Corrected total energy
-36.9115
eV
Raw total energy
-36.9115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
10.2539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_515_spg62

Decomposition

TbDy5 Tb5Dy

Computed at

2024-12-23 23:12:33

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: agm048588232).

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 agm048588232
data_agm048588232
_cell_length_a     3.55692
_cell_length_b     6.16405
_cell_length_c     11.47501
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.58972
_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 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.83243 0.25000 1.00000
  Tb4 Tb 0.00000 0.16757 0.75000 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.33252 0.25000 1.00000
  Dy4 Dy 0.50000 0.66748 0.75000 1.00000
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