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Tb3(DyPd)4

Alexandria ALEX

Alex-ID: agm003379433 · Space group: Immm (#71)

Basic Information

Formula
Tb3(DyPd)4
Alex-ID
agm003379433
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
277.21
ų
Cell a
4.6425
Å
Cell b
7.7280
Å
Cell c
8.9452
Å
α angle
115.59
°
β angle
105.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(DyPd)4
Tb
3.00 · 27.3%
Dy
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1148
eV/atom
Formation energy
-0.5605
eV/atom
Corrected total energy
-59.2484
eV
Raw total energy
-59.2484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7047
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

TbDy2Pd DyPd Tb3Pd

Computed at

2022-02-09 05:24:29.509169

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: agm003379433).

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 agm003379433
data_agm003379433
_cell_length_a     4.64252
_cell_length_b     7.72796
_cell_length_c     8.94525
_cell_angle_alpha  115.59193
_cell_angle_beta   105.04017
_cell_angle_gamma  90.00000
_cell_volume       277.20525
_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 0.10341 0.10341 0.20683 1.00000
  Tb2 Tb 0.89659 0.89659 0.79317 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.32926 0.11664 0.65851 1.00000
  Dy2 Dy 0.67074 0.45812 0.34149 1.00000
  Dy3 Dy 0.67074 0.88336 0.34149 1.00000
  Dy4 Dy 0.32926 0.54188 0.65851 1.00000
  Pd1 Pd 0.20792 0.70792 0.41584 1.00000
  Pd2 Pd 0.79208 0.29208 0.58416 1.00000
  Pd3 Pd 0.50000 0.81981 0.00000 1.00000
  Pd4 Pd 0.50000 0.18019 0.00000 1.00000
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