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Tb5(GePb)2

Alexandria ALEX

Alex-ID: agm005563503 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Tb5(GePb)2
Alex-ID
agm005563503
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
494.51
ų
Cell a
8.0162
Å
Cell b
7.9712
Å
Cell c
8.7153
Å
α angle
90.00
°
β angle
62.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(GePb)2
Tb
10.00 · 55.6%
Ge
4.00 · 22.2%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.7062
eV/atom
Corrected total energy
-92.3383
eV
Raw total energy
-92.3383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Tb4Ge3 Tb5GePb3 TbGe

Computed at

2023-06-02 19:13:38.814128

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: agm005563503).

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 agm005563503
data_agm005563503
_cell_length_a     8.01618
_cell_length_b     7.97122
_cell_length_c     8.71527
_cell_angle_alpha  90.00000
_cell_angle_beta   62.61984
_cell_angle_gamma  90.00000
_cell_volume       494.50828
_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
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.45717 0.16732 0.74776 1.00000
  Tb4 Tb 0.79508 0.83268 0.74776 1.00000
  Tb5 Tb 0.29508 0.66732 0.74776 1.00000
  Tb6 Tb 0.95717 0.33268 0.74776 1.00000
  Tb7 Tb 0.54283 0.83268 0.25224 1.00000
  Tb8 Tb 0.20492 0.16732 0.25224 1.00000
  Tb9 Tb 0.70492 0.33268 0.25224 1.00000
  Tb10 Tb 0.04283 0.66732 0.25224 1.00000
  Ge1 Ge 0.13649 0.36286 1.00000 1.00000
  Ge2 Ge 0.86351 0.63714 0.00000 1.00000
  Ge3 Ge 0.36351 0.86286 0.00000 1.00000
  Ge4 Ge 0.63649 0.13714 1.00000 1.00000
  Pb1 Pb 0.21143 0.00000 0.57715 1.00000
  Pb2 Pb 0.71143 0.50000 0.57715 1.00000
  Pb3 Pb 0.78857 0.00000 0.42285 1.00000
  Pb4 Pb 0.28857 0.50000 0.42285 1.00000
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