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Tb3(PdAu2)2

Alexandria ALEX

Alex-ID: agm005686756 · Space group: C2/c (#15)

Basic Information

Formula
Tb3(PdAu2)2
Alex-ID
agm005686756
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
375.08
ų
Cell a
5.2605
Å
Cell b
8.7050
Å
Cell c
8.7050
Å
α angle
73.59
°
β angle
81.03
°
γ angle
81.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(PdAu2)2
Tb
6.00 · 33.3%
Pd
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-0.7871
eV/atom
Corrected total energy
-88.9520
eV
Raw total energy
-88.9520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
7.0146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_860_spg15

Decomposition

Tb3Pd5 TbAu2 Tb2Pd5Au

Computed at

2023-06-27 21:02:53.902028

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: agm005686756).

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 agm005686756
data_agm005686756
_cell_length_a     5.26051
_cell_length_b     8.70502
_cell_length_c     8.70502
_cell_angle_alpha  73.59485
_cell_angle_beta   81.02883
_cell_angle_gamma  81.02883
_cell_volume       375.07863
_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 0.08604 0.96414 0.70448 1.00000
  Tb2 Tb 0.41396 0.29552 0.03586 1.00000
  Tb3 Tb 0.91396 0.03586 0.29552 1.00000
  Tb4 Tb 0.58604 0.70448 0.96414 1.00000
  Tb5 Tb 0.25000 0.38352 0.61648 1.00000
  Tb6 Tb 0.75000 0.61648 0.38352 1.00000
  Pd1 Pd 0.19127 0.73610 0.48461 1.00000
  Pd2 Pd 0.30873 0.51539 0.26390 1.00000
  Pd3 Pd 0.80873 0.26390 0.51539 1.00000
  Pd4 Pd 0.69127 0.48461 0.73610 1.00000
  Au1 Au 0.52890 0.07636 0.81102 1.00000
  Au2 Au 0.97110 0.18898 0.92364 1.00000
  Au3 Au 0.47110 0.92364 0.18898 1.00000
  Au4 Au 0.02890 0.81102 0.07636 1.00000
  Au5 Au 0.64516 0.83776 0.60515 1.00000
  Au6 Au 0.85484 0.39485 0.16224 1.00000
  Au7 Au 0.35484 0.16224 0.39485 1.00000
  Au8 Au 0.14516 0.60515 0.83776 1.00000
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