Navigation

HEAS Data Platform · Materials Science Database

Tb2CuGe6

Alexandria ALEX

Alex-ID: agm003267455 · Space group: Amm2 (#38)

Basic Information

Formula
Tb2CuGe6
Alex-ID
agm003267455
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
178.76
ų
Cell a
10.9132
Å
Cell b
10.9132
Å
Cell c
4.1006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CuGe6
Tb
2.00 · 22.2%
Cu
1.00 · 11.1%
Ge
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.4255
eV/atom
Corrected total energy
-44.9579
eV
Raw total energy
-44.9579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_158_spg38

Decomposition

Tb3Ge5 Tb(CuGe)2 Ge

Computed at

2021-12-03 12:44:36.337567

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: agm003267455).

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 agm003267455
data_agm003267455
_cell_length_a     10.91317
_cell_length_b     10.91317
_cell_length_c     4.10059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.52899
_cell_volume       178.75792
_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 0.99528 0.00472 0.00000 1.00000
  Tb2 Tb 0.33152 0.66848 0.00000 1.00000
  Cu1 Cu 0.77543 0.22457 0.50000 1.00000
  Ge1 Ge 0.71499 0.28501 0.00000 1.00000
  Ge2 Ge 0.59826 0.40174 0.00000 1.00000
  Ge3 Ge 0.45643 0.54357 0.50000 1.00000
  Ge4 Ge 0.88415 0.11585 0.50000 1.00000
  Ge5 Ge 0.09790 0.90210 0.50000 1.00000
  Ge6 Ge 0.21504 0.78496 0.50000 1.00000
Get direct link