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TbDy3Pd4

Alexandria ALEX

Alex-ID: agm047713272 · Space group: P-1 (#2)

Basic Information

Formula
TbDy3Pd4
Alex-ID
agm047713272
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
359.09
ų
Cell a
5.6021
Å
Cell b
5.8911
Å
Cell c
11.8011
Å
α angle
77.77
°
β angle
78.01
°
γ angle
102.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy3Pd4
Tb
2.00 · 12.5%
Dy
6.00 · 37.5%
Pd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.9179
eV/atom
Corrected total energy
-93.1154
eV
Raw total energy
-93.1154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
10.9700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1937_spg2

Decomposition

TbDyPd2 DyPd

Computed at

2024-11-02 19:06:38.562628

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: agm047713272).

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 agm047713272
data_agm047713272
_cell_length_a     5.60206
_cell_length_b     5.89115
_cell_length_c     11.80112
_cell_angle_alpha  77.76671
_cell_angle_beta   78.01461
_cell_angle_gamma  102.04194
_cell_volume       359.09065
_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 0.27557 0.19368 0.77800 1.00000
  Tb2 Tb 0.72443 0.80632 0.22200 1.00000
  Dy1 Dy 0.72573 0.80668 0.72177 1.00000
  Dy2 Dy 0.72534 0.30586 0.47154 1.00000
  Dy3 Dy 0.27466 0.69414 0.52846 1.00000
  Dy4 Dy 0.27427 0.19332 0.27823 1.00000
  Dy5 Dy 0.27457 0.69337 0.02825 1.00000
  Dy6 Dy 0.72543 0.30663 0.97175 1.00000
  Pd1 Pd 0.82740 0.33250 0.70866 1.00000
  Pd2 Pd 0.17361 0.66795 0.79105 1.00000
  Pd3 Pd 0.17384 0.16935 0.53995 1.00000
  Pd4 Pd 0.82616 0.83065 0.46005 1.00000
  Pd5 Pd 0.82639 0.33205 0.20895 1.00000
  Pd6 Pd 0.17260 0.66750 0.29134 1.00000
  Pd7 Pd 0.82588 0.83163 0.95911 1.00000
  Pd8 Pd 0.17412 0.16837 0.04089 1.00000
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