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Tb5Ge6

Alexandria ALEX

Alex-ID: agm005538136 · Space group: Cmmm (#65)

Basic Information

Formula
Tb5Ge6
Alex-ID
agm005538136
Elements
2
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
250.20
ų
Cell a
4.2726
Å
Cell b
4.0063
Å
Cell c
14.7535
Å
α angle
97.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Ge6
Tb
5.00 · 45.5%
Ge
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.7847
eV/atom
Corrected total energy
-59.4976
eV
Raw total energy
-59.4976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_8_spg65

Decomposition

Tb3Ge4 TbGe

Computed at

2023-05-28 21:03:26.687231

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: agm005538136).

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 agm005538136
data_agm005538136
_cell_length_a     4.27258
_cell_length_b     4.00626
_cell_length_c     14.75353
_cell_angle_alpha  97.80332
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.19828
_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 0.50000 0.80064 0.60127 1.00000
  Tb2 Tb 0.50000 0.19936 0.39873 1.00000
  Tb3 Tb 0.00000 0.61457 0.22913 1.00000
  Tb4 Tb 0.00000 0.38543 0.77087 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.54201 0.08403 1.00000
  Ge2 Ge 0.50000 0.45799 0.91597 1.00000
  Ge3 Ge 0.00000 0.71863 0.43725 1.00000
  Ge4 Ge 0.00000 0.28137 0.56275 1.00000
  Ge5 Ge 0.50000 0.89970 0.79939 1.00000
  Ge6 Ge 0.50000 0.10030 0.20061 1.00000
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