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Tb6Fe3Co4SnRu

Alexandria ALEX

Alex-ID: agm010621044 · Space group: P-6m2 (#187)

Basic Information

Formula
Tb6Fe3Co4SnRu
Alex-ID
agm010621044
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
296.14
ų
Cell a
9.2784
Å
Cell b
9.2784
Å
Cell c
3.9721
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Fe3Co4SnRu
Tb
6.00 · 40.0%
Fe
3.00 · 20.0%
Co
4.00 · 26.7%
Sn
1.00 · 6.7%
Ru
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.2835
eV/atom
Corrected total energy
-99.2084
eV
Raw total energy
-99.2084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0462
Total magnetisation
10.6773
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

Tb3Fe8Co Tb5Ru2 Tb5Sn2Ru Tb2(FeCo)5 Tb3Fe2Co7

Computed at

2024-03-12 03:23:09.474566

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: agm010621044).

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 agm010621044
data_agm010621044
_cell_length_a     9.27843
_cell_length_b     9.27843
_cell_length_c     3.97208
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       296.14026
_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 0.67801 0.83901 0.00000 1.00000
  Tb2 Tb 0.16099 0.83901 0.00000 1.00000
  Tb3 Tb 0.16099 0.32199 0.00000 1.00000
  Tb4 Tb 0.41010 0.20505 0.50000 1.00000
  Tb5 Tb 0.79495 0.20505 0.50000 1.00000
  Tb6 Tb 0.79495 0.58990 0.50000 1.00000
  Fe1 Fe 0.14603 0.57301 0.50000 1.00000
  Fe2 Fe 0.42699 0.57301 0.50000 1.00000
  Fe3 Fe 0.42699 0.85397 0.50000 1.00000
  Co1 Co 0.33333 0.66667 0.00000 1.00000
  Co2 Co 0.98078 0.49039 0.00000 1.00000
  Co3 Co 0.50961 0.49039 0.00000 1.00000
  Co4 Co 0.50961 0.01922 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.66667 0.33333 0.00000 1.00000
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