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HEAS Data Platform · Materials Science Database

Tb6Sm2Tm

Alexandria ALEX

Alex-ID: agm025993437 · Space group: C2/m (#12)

Basic Information

Formula
Tb6Sm2Tm
Alex-ID
agm025993437
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.26
ų
Cell a
9.5128
Å
Cell b
9.5128
Å
Cell c
9.5581
Å
α angle
64.85
°
β angle
115.15
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Sm2Tm
Tb
6.00 · 66.7%
Sm
2.00 · 22.2%
Tm
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
0.0007
eV/atom
Corrected total energy
-41.7061
eV
Raw total energy
-41.7061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3841_spg12

Decomposition

Tb4SmTm4 Tb5Sm Tb2Sm

Computed at

2025-03-13 00:51:03

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: agm025993437).

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 agm025993437
data_agm025993437
_cell_length_a     9.51283
_cell_length_b     9.51283
_cell_length_c     9.55813
_cell_angle_alpha  64.84818
_cell_angle_beta   115.15182
_cell_angle_gamma  158.22429
_cell_volume       289.26416
_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 0.85227 0.14773 0.83515 1.00000
  Tb2 Tb 0.14773 0.85227 0.16485 1.00000
  Tb3 Tb 0.81487 0.18513 0.16615 1.00000
  Tb4 Tb 0.18513 0.81487 0.83385 1.00000
  Tb5 Tb 0.51851 0.48149 0.83256 1.00000
  Tb6 Tb 0.48149 0.51851 0.16744 1.00000
  Sm1 Sm 0.33432 0.66568 0.50088 1.00000
  Sm2 Sm 0.66568 0.33432 0.49912 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
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