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Tb(Pa3Pd4)2

Alexandria ALEX

Alex-ID: agm072854643 · Space group: P-1 (#2)

Basic Information

Formula
Tb(Pa3Pd4)2
Alex-ID
agm072854643
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
316.53
ų
Cell a
5.4334
Å
Cell b
8.5562
Å
Cell c
7.9122
Å
α angle
106.45
°
β angle
115.79
°
γ angle
78.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pa3Pd4)2
Tb
1.00 · 6.7%
Pa
6.00 · 40.0%
Pd
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-0.4885
eV/atom
Corrected total energy
-110.4939
eV
Raw total energy
-110.4939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

TbPaPd6 PaPd3 Pa

Computed at

2024-10-07 04:58:25.861480

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: agm072854643).

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 agm072854643
data_agm072854643
_cell_length_a     5.43335
_cell_length_b     8.55624
_cell_length_c     7.91223
_cell_angle_alpha  106.45192
_cell_angle_beta   115.78965
_cell_angle_gamma  78.74640
_cell_volume       316.53107
_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 0.00000 0.00000 1.00000
  Pa1 Pa 0.66097 0.20812 0.58189 1.00000
  Pa2 Pa 0.23345 0.40118 0.38437 1.00000
  Pa3 Pa 0.48659 0.67802 0.85212 1.00000
  Pa4 Pa 0.33903 0.79188 0.41811 1.00000
  Pa5 Pa 0.76655 0.59882 0.61563 1.00000
  Pa6 Pa 0.51341 0.32198 0.14788 1.00000
  Pd1 Pd 0.22151 0.36309 0.74894 1.00000
  Pd2 Pd 0.77849 0.63691 0.25106 1.00000
  Pd3 Pd 0.91810 0.89377 0.57818 1.00000
  Pd4 Pd 0.86549 0.36269 0.96991 1.00000
  Pd5 Pd 0.59756 0.95560 0.18309 1.00000
  Pd6 Pd 0.08190 0.10623 0.42182 1.00000
  Pd7 Pd 0.13451 0.63731 0.03009 1.00000
  Pd8 Pd 0.40244 0.04440 0.81691 1.00000
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