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Tb6CuRu5

Alexandria ALEX

Alex-ID: agm006073301 · Space group: Cmmm (#65)

Basic Information

Formula
Tb6CuRu5
Alex-ID
agm006073301
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
241.12
ų
Cell a
4.8620
Å
Cell b
6.8411
Å
Cell c
7.6461
Å
α angle
90.00
°
β angle
71.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6CuRu5
Ru
5.00 · 41.7%
Tb
6.00 · 50.0%
Cu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.3128
eV/atom
Corrected total energy
-82.0862
eV
Raw total energy
-82.0862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Tb4Ru3 Tb3CuRu2 TbRu2

Computed at

2023-08-25 23:56:10.605180

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: agm006073301).

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 agm006073301
data_agm006073301
_cell_length_a     4.86199
_cell_length_b     6.84107
_cell_length_c     7.64609
_cell_angle_alpha  90.00005
_cell_angle_beta   71.46162
_cell_angle_gamma  90.00015
_cell_volume       241.12188
_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
  Ru1 Ru 0.66590 0.50000 0.66820 1.00000
  Ru2 Ru 0.33513 0.00000 0.32974 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.66487 1.00000 0.67026 1.00000
  Ru5 Ru 0.33410 0.50000 0.33180 1.00000
  Tb1 Tb 0.83126 0.74800 0.33748 1.00000
  Tb2 Tb 0.83126 0.25200 0.33748 1.00000
  Tb3 Tb 0.50000 0.25423 1.00000 1.00000
  Tb4 Tb 0.50000 0.74577 0.00000 1.00000
  Tb5 Tb 0.16874 0.74800 0.66252 1.00000
  Tb6 Tb 0.16874 0.25200 0.66252 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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