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Tb6SmCo2

Alexandria ALEX

Alex-ID: agm005706944 · Space group: Immm (#71)

Basic Information

Formula
Tb6SmCo2
Alex-ID
agm005706944
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
481.35
ų
Cell a
8.5605
Å
Cell b
8.5605
Å
Cell c
8.5605
Å
α angle
108.55
°
β angle
106.82
°
γ angle
113.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6SmCo2
Tb
12.00 · 66.7%
Sm
2.00 · 11.1%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
-0.0328
eV/atom
Corrected total energy
-94.1206
eV
Raw total energy
-94.1206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
20.3578
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C6_1464_spg71

Decomposition

Tb3Co Sm

Computed at

2023-07-06 21:30:09.508080

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: agm005706944).

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 agm005706944
data_agm005706944
_cell_length_a     8.56050
_cell_length_b     8.56050
_cell_length_c     8.56050
_cell_angle_alpha  108.55082
_cell_angle_beta   106.82335
_cell_angle_gamma  113.10593
_cell_volume       481.35002
_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 0.48921 0.29657 0.19264 1.00000
  Tb2 Tb 0.51079 0.70343 0.80736 1.00000
  Tb3 Tb 0.89607 0.70343 0.19264 1.00000
  Tb4 Tb 0.10393 0.29657 0.80736 1.00000
  Tb5 Tb 0.22665 0.77934 0.00599 1.00000
  Tb6 Tb 0.77335 0.22066 0.99401 1.00000
  Tb7 Tb 0.77335 0.77934 0.55269 1.00000
  Tb8 Tb 0.22665 0.22066 0.44731 1.00000
  Tb9 Tb 0.30244 0.99674 0.69430 1.00000
  Tb10 Tb 0.69756 0.00326 0.30570 1.00000
  Tb11 Tb 0.69756 0.39186 0.69430 1.00000
  Tb12 Tb 0.30244 0.60814 0.30570 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.38971 0.88971 1.00000
  Co2 Co 0.50000 0.61029 0.11029 1.00000
  Co3 Co 0.38483 0.00000 0.38483 1.00000
  Co4 Co 0.61517 1.00000 0.61517 1.00000
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