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Tb3Co6Sn5

Alexandria ALEX

Alex-ID: agm005275915 · Space group: Immm (#71)

Basic Information

Formula
Tb3Co6Sn5
Alex-ID
agm005275915
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.00
ų
Cell a
8.1400
Å
Cell b
8.1400
Å
Cell c
8.1400
Å
α angle
149.25
°
β angle
107.16
°
γ angle
81.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Co6Sn5
Tb
3.00 · 21.4%
Co
6.00 · 42.9%
Sn
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.3390
eV/atom
Corrected total energy
-81.3993
eV
Raw total energy
-81.3993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
13.8144
Total magnetisation
3.4842
μB

Additional Information

Prototype ID

A3B5C6_4_spg71

Decomposition

Tb5(Co2Sn5)2 Co TbSn

Computed at

2023-05-06 15:10:49.675910

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: agm005275915).

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 agm005275915
data_agm005275915
_cell_length_a     8.14005
_cell_length_b     8.14005
_cell_length_c     8.14005
_cell_angle_alpha  149.25213
_cell_angle_beta   107.15832
_cell_angle_gamma  81.11577
_cell_volume       258.00301
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.31773 0.31773 0.00000 1.00000
  Tb3 Tb 0.68227 0.68227 0.00000 1.00000
  Co1 Co 0.30090 0.50000 0.80090 1.00000
  Co2 Co 0.69910 0.50000 0.19910 1.00000
  Co3 Co 0.83419 0.10709 0.72710 1.00000
  Co4 Co 0.16581 0.89291 0.27290 1.00000
  Co5 Co 0.37999 0.10709 0.27290 1.00000
  Co6 Co 0.62001 0.89291 0.72710 1.00000
  Sn1 Sn 0.98151 0.32249 0.65901 1.00000
  Sn2 Sn 0.01849 0.67751 0.34099 1.00000
  Sn3 Sn 0.66348 0.32249 0.34099 1.00000
  Sn4 Sn 0.33652 0.67751 0.65901 1.00000
  Sn5 Sn 0.50000 0.00000 0.50000 1.00000
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