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Tb2Ge4Pd5

Alexandria ALEX

Alex-ID: agm003365254 · Space group: Fmmm (#69)

Basic Information

Formula
Tb2Ge4Pd5
Alex-ID
agm003365254
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
207.93
ų
Cell a
5.6666
Å
Cell b
5.6078
Å
Cell c
8.0942
Å
α angle
79.81
°
β angle
69.51
°
γ angle
59.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ge4Pd5
Tb
2.00 · 18.2%
Ge
4.00 · 36.4%
Pd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-0.6374
eV/atom
Corrected total energy
-60.7094
eV
Raw total energy
-60.7094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
7.6007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Tb5Ge7Pd9 Tb(GePd)2 Tb6Ge19Pd30

Computed at

2022-02-05 04:08:41.169354

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: agm003365254).

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 agm003365254
data_agm003365254
_cell_length_a     5.66662
_cell_length_b     5.60779
_cell_length_c     8.09425
_cell_angle_alpha  79.81332
_cell_angle_beta   69.51024
_cell_angle_gamma  59.65237
_cell_volume       207.92531
_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 0.86228 0.00000 0.27543 1.00000
  Tb2 Tb 0.13772 1.00000 0.72457 1.00000
  Ge1 Ge 0.48700 0.29176 0.73423 1.00000
  Ge2 Ge 0.51300 0.70824 0.26577 1.00000
  Ge3 Ge 0.22123 0.29176 0.26577 1.00000
  Ge4 Ge 0.77877 0.70824 0.73423 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.25000 0.50000 0.50000 1.00000
  Pd5 Pd 0.75000 0.50000 0.50000 1.00000
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