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Tb3DyPd

Alexandria ALEX

Alex-ID: agm005750412 · Space group: Cm (#8)

Basic Information

Formula
Tb3DyPd
Alex-ID
agm005750412
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
283.92
ų
Cell a
3.7215
Å
Cell b
6.3906
Å
Cell c
12.6186
Å
α angle
86.61
°
β angle
81.52
°
γ angle
73.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3DyPd
Tb
6.00 · 60.0%
Dy
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.3506
eV/atom
Corrected total energy
-50.8926
eV
Raw total energy
-50.8926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
12.1935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_389_spg8

Decomposition

TbDy2Pd Tb5Dy Tb3Pd

Computed at

2023-07-05 10:26:53.020797

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: agm005750412).

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 agm005750412
data_agm005750412
_cell_length_a     3.72146
_cell_length_b     6.39055
_cell_length_c     12.61860
_cell_angle_alpha  86.61350
_cell_angle_beta   81.52027
_cell_angle_gamma  73.07203
_cell_volume       283.91550
_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 0.45616 0.93435 0.15333 1.00000
  Tb2 Tb 0.75653 0.73181 0.75514 1.00000
  Tb3 Tb 0.10506 0.16598 0.62390 1.00000
  Tb4 Tb 0.99051 0.10314 0.91584 1.00000
  Tb5 Tb 0.78469 0.04222 0.38840 1.00000
  Tb6 Tb 0.42777 0.62542 0.51904 1.00000
  Dy1 Dy 0.10726 0.50203 0.28345 1.00000
  Dy2 Dy 0.22184 0.56290 0.99341 1.00000
  Pd1 Pd 0.76965 0.32908 0.13162 1.00000
  Pd2 Pd 0.44130 0.33995 0.77746 1.00000
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