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Tb6Te3RuSe2

Alexandria ALEX

Alex-ID: agm044802874 · Space group: C2/m (#12)

Basic Information

Formula
Tb6Te3RuSe2
Alex-ID
agm044802874
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.33
ų
Cell a
7.3681
Å
Cell b
7.3739
Å
Cell c
7.4810
Å
α angle
70.80
°
β angle
80.52
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Te3RuSe2
Tb
6.00 · 50.0%
Te
3.00 · 25.0%
Ru
1.00 · 8.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.3389
eV/atom
Corrected total energy
-69.5425
eV
Raw total energy
-69.5425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
9.4885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Tb6Te5Ru Tb4Ru3 TbRu2 Tb2TeSe

Computed at

2024-12-06 05:09:25

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: agm044802874).

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 agm044802874
data_agm044802874
_cell_length_a     7.36807
_cell_length_b     7.37390
_cell_length_c     7.48103
_cell_angle_alpha  70.79709
_cell_angle_beta   80.51949
_cell_angle_gamma  59.97580
_cell_volume       332.33395
_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 0.69118 0.37831 0.78715 1.00000
  Tb2 Tb 0.00013 0.23410 0.22087 1.00000
  Tb3 Tb 0.30882 0.62169 0.21285 1.00000
  Tb4 Tb 0.30875 0.06949 0.78710 1.00000
  Tb5 Tb 0.99987 0.76590 0.77913 1.00000
  Tb6 Tb 0.69125 0.93051 0.21290 1.00000
  Te1 Te 0.64909 0.17538 0.50008 1.00000
  Te2 Te 0.35091 0.82462 0.49992 1.00000
  Te3 Te 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.32889 0.33552 0.99994 1.00000
  Se2 Se 0.67111 0.66448 0.00006 1.00000
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