Navigation

HEAS Data Platform · Materials Science Database

Tb5GePd2

Alexandria ALEX

Alex-ID: agm005907941 · Space group: I4/mcm (#140)

Basic Information

Formula
Tb5GePd2
Alex-ID
agm005907941
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
398.60
ų
Cell a
7.7422
Å
Cell b
7.7422
Å
Cell c
8.6135
Å
α angle
116.71
°
β angle
116.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5GePd2
Tb
10.00 · 62.5%
Ge
2.00 · 12.5%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.6765
eV/atom
Corrected total energy
-87.1533
eV
Raw total energy
-87.1533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2839
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Tb3Pd Tb5Ge3 TbPd

Computed at

2023-08-25 11:07:55

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: agm005907941).

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 agm005907941
data_agm005907941
_cell_length_a     7.74215
_cell_length_b     7.74215
_cell_length_c     8.61349
_cell_angle_alpha  116.70650
_cell_angle_beta   116.70650
_cell_angle_gamma  90.00000
_cell_volume       398.60391
_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 0.51477 0.69363 0.70840 1.00000
  Tb2 Tb 0.80637 0.98523 0.29160 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.00000 1.00000
  Tb5 Tb 0.19363 0.01477 0.70840 1.00000
  Tb6 Tb 0.69363 0.19363 0.70840 1.00000
  Tb7 Tb 0.01477 0.51477 0.70840 1.00000
  Tb8 Tb 0.30637 0.80637 0.29160 1.00000
  Tb9 Tb 0.98523 0.48523 0.29160 1.00000
  Tb10 Tb 0.48523 0.30637 0.29160 1.00000
  Ge1 Ge 0.75000 0.75000 0.50000 1.00000
  Ge2 Ge 0.25000 0.25000 0.50000 1.00000
  Pd1 Pd 0.13326 0.36674 1.00000 1.00000
  Pd2 Pd 0.63326 0.13326 0.00000 1.00000
  Pd3 Pd 0.36674 0.86674 1.00000 1.00000
  Pd4 Pd 0.86674 0.63326 0.00000 1.00000
Get direct link