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Tb2Ge5Pd3

Alexandria ALEX

Alex-ID: agm003345673 · Space group: Ibam (#72)

Basic Information

Formula
Tb2Ge5Pd3
Alex-ID
agm003345673
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
378.39
ų
Cell a
6.1552
Å
Cell b
8.4635
Å
Cell c
8.4635
Å
α angle
74.89
°
β angle
68.68
°
γ angle
68.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ge5Pd3
Tb
4.00 · 20.0%
Ge
10.00 · 50.0%
Pd
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.7000
eV/atom
Corrected total energy
-109.8608
eV
Raw total energy
-109.8608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0461
eV
DOS at Fermi level
6.3290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

Tb(GePd)2 TbGe2Pd Ge

Computed at

2022-01-30 16:50:58.392174

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: agm003345673).

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 agm003345673
data_agm003345673
_cell_length_a     6.15516
_cell_length_b     8.46354
_cell_length_c     8.46354
_cell_angle_alpha  74.88977
_cell_angle_beta   68.67684
_cell_angle_gamma  68.67684
_cell_volume       378.39040
_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 0.13066 0.59768 0.14099 1.00000
  Tb2 Tb 0.63066 0.14099 0.59768 1.00000
  Tb3 Tb 0.86934 0.40232 0.85901 1.00000
  Tb4 Tb 0.36934 0.85901 0.40232 1.00000
  Ge1 Ge 0.39532 0.26259 0.94678 1.00000
  Ge2 Ge 0.89532 0.94678 0.26259 1.00000
  Ge3 Ge 0.60468 0.73741 0.05322 1.00000
  Ge4 Ge 0.10468 0.05322 0.73741 1.00000
  Ge5 Ge 0.47406 0.77594 0.77594 1.00000
  Ge6 Ge 0.52594 0.22406 0.22406 1.00000
  Ge7 Ge 0.75000 0.50000 0.50000 1.00000
  Ge8 Ge 0.25000 0.50000 0.50000 1.00000
  Ge9 Ge 0.02594 0.22406 0.22406 1.00000
  Ge10 Ge 0.97406 0.77594 0.77594 1.00000
  Pd1 Pd 0.35782 0.53029 0.75407 1.00000
  Pd2 Pd 0.85782 0.75407 0.53029 1.00000
  Pd3 Pd 0.64218 0.46971 0.24593 1.00000
  Pd4 Pd 0.14218 0.24593 0.46971 1.00000
  Pd5 Pd 0.25000 0.00000 0.00000 1.00000
  Pd6 Pd 0.75000 0.00000 0.00000 1.00000
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