Navigation

HEAS Data Platform · Materials Science Database

Tb(Pd3Pt)2

Alexandria ALEX

Alex-ID: agm005690642 · Space group: C2/m (#12)

Basic Information

Formula
Tb(Pd3Pt)2
Alex-ID
agm005690642
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.04
ų
Cell a
4.1116
Å
Cell b
6.0551
Å
Cell c
7.1929
Å
α angle
65.11
°
β angle
81.89
°
γ angle
70.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pd3Pt)2
Tb
1.00 · 11.1%
Pd
6.00 · 66.7%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
-0.2742
eV/atom
Corrected total energy
-50.4335
eV
Raw total energy
-50.4335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1409_spg12

Decomposition

Tb2PdPt5 TbPd2Pt Pd

Computed at

2023-07-09 04:20:23.100163

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: agm005690642).

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 agm005690642
data_agm005690642
_cell_length_a     4.11156
_cell_length_b     6.05509
_cell_length_c     7.19293
_cell_angle_alpha  65.10824
_cell_angle_beta   81.88859
_cell_angle_gamma  70.41371
_cell_volume       153.03974
_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
  Pd1 Pd 0.16785 0.82153 0.67612 1.00000
  Pd2 Pd 0.83215 0.17847 0.32388 1.00000
  Pd3 Pd 0.32996 0.34102 1.00000 1.00000
  Pd4 Pd 0.16785 0.49766 0.32388 1.00000
  Pd5 Pd 0.83215 0.50234 0.67612 1.00000
  Pd6 Pd 0.67004 0.65898 0.00000 1.00000
  Pt1 Pt 0.50000 0.84159 0.31681 1.00000
  Pt2 Pt 0.50000 0.15841 0.68319 1.00000
Get direct link