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Tb3Ge7Pd4

Alexandria ALEX

Alex-ID: agm008543733 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Ge7Pd4
Alex-ID
agm008543733
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.06
ų
Cell a
8.3437
Å
Cell b
8.3437
Å
Cell c
9.8890
Å
α angle
52.67
°
β angle
52.67
°
γ angle
29.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ge7Pd4
Tb
3.00 · 21.4%
Ge
7.00 · 50.0%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.7019
eV/atom
Corrected total energy
-76.8170
eV
Raw total energy
-76.8170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Tb(GePd)2 TbGe2Pd Ge

Computed at

2024-03-15 02:28:39.797330

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: agm008543733).

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 agm008543733
data_agm008543733
_cell_length_a     8.34368
_cell_length_b     8.34368
_cell_length_c     9.88898
_cell_angle_alpha  52.67253
_cell_angle_beta   52.67253
_cell_angle_gamma  29.62585
_cell_volume       265.05689
_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 0.67418 0.67418 0.81653 1.00000
  Tb2 Tb 0.32582 0.32582 0.18347 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.67578 0.67578 0.22253 1.00000
  Ge2 Ge 0.47555 0.47555 0.79935 1.00000
  Ge3 Ge 0.15629 0.15629 0.61530 1.00000
  Ge4 Ge 0.32422 0.32422 0.77747 1.00000
  Ge5 Ge 0.84371 0.84371 0.38470 1.00000
  Ge6 Ge 0.00000 0.00000 0.00000 1.00000
  Ge7 Ge 0.52445 0.52445 0.20065 1.00000
  Pd1 Pd 0.35111 0.35111 0.50224 1.00000
  Pd2 Pd 0.64889 0.64889 0.49776 1.00000
  Pd3 Pd 0.15340 0.15340 0.09119 1.00000
  Pd4 Pd 0.84660 0.84660 0.90881 1.00000
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