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Tb3Pd5Pt3

Alexandria ALEX

Alex-ID: agm005681206 · Space group: P-62m (#189)

Basic Information

Formula
Tb3Pd5Pt3
Alex-ID
agm005681206
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
243.36
ų
Cell a
4.0157
Å
Cell b
8.3654
Å
Cell c
8.3654
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pd5Pt3
Tb
3.00 · 27.3%
Pd
5.00 · 45.5%
Pt
3.00 · 27.3%

Energy & Stability

Energy above hull
0.4652
eV/atom
Formation energy
-0.4902
eV/atom
Corrected total energy
-63.5176
eV
Raw total energy
-63.5176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_100_spg189

Decomposition

Tb2Pd5Pt TbPt2

Computed at

2023-06-23 00:57:41.267777

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: agm005681206).

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 agm005681206
data_agm005681206
_cell_length_a     4.01566
_cell_length_b     8.36536
_cell_length_c     8.36536
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00002
_cell_volume       243.36409
_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 1.00000 0.59514 1.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.59514 1.00000
  Tb3 Tb 0.00000 0.40486 0.40486 1.00000
  Pd1 Pd 0.50000 0.66667 0.33333 1.00000
  Pd2 Pd 0.50000 0.33333 0.66667 1.00000
  Pd3 Pd 0.50000 0.36271 0.00000 1.00000
  Pd4 Pd 0.50000 0.63729 0.63729 1.00000
  Pd5 Pd 0.50000 0.00000 0.36271 1.00000
  Pt1 Pt 0.50000 0.81542 0.00000 1.00000
  Pt2 Pt 0.50000 0.18458 0.18458 1.00000
  Pt3 Pt 0.50000 0.00000 0.81542 1.00000
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