Navigation

HEAS Data Platform · Materials Science Database

Tb6CuTe5

Alexandria ALEX

Alex-ID: agm006123795 · Space group: C2/m (#12)

Basic Information

Formula
Tb6CuTe5
Alex-ID
agm006123795
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.08
ų
Cell a
7.5208
Å
Cell b
7.5208
Å
Cell c
7.5173
Å
α angle
99.62
°
β angle
99.62
°
γ angle
119.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6CuTe5
Te
5.00 · 41.7%
Tb
6.00 · 50.0%
Cu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1602
eV/atom
Corrected total energy
-61.5851
eV
Raw total energy
-61.5851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Tb6CuTe5

Computed at

2023-08-26 01:47:32.896719

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: agm006123795).

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 agm006123795
data_agm006123795
_cell_length_a     7.52080
_cell_length_b     7.52080
_cell_length_c     7.51730
_cell_angle_alpha  99.61931
_cell_angle_beta   99.61930
_cell_angle_gamma  119.75356
_cell_volume       348.07886
_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
  Te1 Te 0.82006 0.17994 0.50000 1.00000
  Te2 Te 0.66373 0.33627 1.00000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Te4 Te 0.33627 0.66373 0.00000 1.00000
  Te5 Te 0.17994 0.82006 0.50000 1.00000
  Tb1 Tb 0.37789 0.07464 0.22758 1.00000
  Tb2 Tb 0.92536 0.62211 0.77242 1.00000
  Tb3 Tb 0.22269 0.22269 0.76132 1.00000
  Tb4 Tb 0.77731 0.77731 0.23868 1.00000
  Tb5 Tb 0.07464 0.37789 0.22758 1.00000
  Tb6 Tb 0.62211 0.92536 0.77242 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Get direct link