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Tb7Sm12Al

Alexandria ALEX

Alex-ID: agm003703752 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tb7Sm12Al
Alex-ID
agm003703752
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
654.51
ų
Cell a
9.2557
Å
Cell b
9.2557
Å
Cell c
9.2557
Å
α angle
107.32
°
β angle
107.32
°
γ angle
107.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Sm12Al
Tb
7.00 · 35.0%
Sm
12.00 · 60.0%
Al
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1623
eV/atom
Formation energy
0.1184
eV/atom
Corrected total energy
-90.4868
eV
Raw total energy
-90.4868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.0040
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB7C12_21_spg148

Decomposition

Tb2Sm Tb2Al Sm

Computed at

2022-04-13 17:23:51.236620

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: agm003703752).

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 agm003703752
data_agm003703752
_cell_length_a     9.25572
_cell_length_b     9.25572
_cell_length_c     9.25572
_cell_angle_alpha  107.31978
_cell_angle_beta   107.31978
_cell_angle_gamma  107.31978
_cell_volume       654.50792
_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 0.09672 0.69195 0.99167 1.00000
  Tb2 Tb 0.30805 0.00834 0.90328 1.00000
  Tb3 Tb 0.00834 0.90328 0.30805 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Tb5 Tb 0.99167 0.09672 0.69195 1.00000
  Tb6 Tb 0.69195 0.99167 0.09672 1.00000
  Tb7 Tb 0.90328 0.30805 0.00834 1.00000
  Sm1 Sm 0.78009 0.31925 0.61748 1.00000
  Sm2 Sm 0.68075 0.38252 0.21991 1.00000
  Sm3 Sm 0.39758 0.06117 0.29268 1.00000
  Sm4 Sm 0.93883 0.70732 0.60242 1.00000
  Sm5 Sm 0.38252 0.21991 0.68075 1.00000
  Sm6 Sm 0.70732 0.60242 0.93883 1.00000
  Sm7 Sm 0.29268 0.39758 0.06117 1.00000
  Sm8 Sm 0.61748 0.78009 0.31925 1.00000
  Sm9 Sm 0.06117 0.29268 0.39758 1.00000
  Sm10 Sm 0.60242 0.93883 0.70732 1.00000
  Sm11 Sm 0.31925 0.61748 0.78009 1.00000
  Sm12 Sm 0.21991 0.68075 0.38252 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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