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Tb7Sm12Er

Alexandria ALEX

Alex-ID: agm003704331 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tb7Sm12Er
Alex-ID
agm003704331
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
673.76
ų
Cell a
8.7939
Å
Cell b
8.7939
Å
Cell c
8.7939
Å
α angle
94.39
°
β angle
94.39
°
γ angle
94.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Sm12Er
Tb
7.00 · 35.0%
Sm
12.00 · 60.0%
Er
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2796
eV/atom
Formation energy
0.2772
eV/atom
Corrected total energy
-88.1281
eV
Raw total energy
-88.1281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
22.4374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_27_spg148

Decomposition

Tb4SmEr Tb2Sm Sm

Computed at

2022-04-13 22:53:44.896415

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: agm003704331).

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 agm003704331
data_agm003704331
_cell_length_a     8.79394
_cell_length_b     8.79394
_cell_length_c     8.79394
_cell_angle_alpha  94.38662
_cell_angle_beta   94.38662
_cell_angle_gamma  94.38662
_cell_volume       673.76363
_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 0.91440 0.64929 0.97790 1.00000
  Tb2 Tb 0.35071 0.02210 0.08560 1.00000
  Tb3 Tb 0.02210 0.08560 0.35071 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Tb5 Tb 0.97790 0.91440 0.64929 1.00000
  Tb6 Tb 0.64929 0.97790 0.91440 1.00000
  Tb7 Tb 0.08560 0.35071 0.02210 1.00000
  Sm1 Sm 0.81874 0.24949 0.68616 1.00000
  Sm2 Sm 0.75051 0.31384 0.18126 1.00000
  Sm3 Sm 0.48041 0.14776 0.41446 1.00000
  Sm4 Sm 0.85224 0.58554 0.51959 1.00000
  Sm5 Sm 0.31384 0.18126 0.75051 1.00000
  Sm6 Sm 0.58554 0.51959 0.85224 1.00000
  Sm7 Sm 0.41446 0.48041 0.14776 1.00000
  Sm8 Sm 0.68616 0.81874 0.24949 1.00000
  Sm9 Sm 0.14776 0.41446 0.48041 1.00000
  Sm10 Sm 0.51959 0.85224 0.58554 1.00000
  Sm11 Sm 0.24949 0.68616 0.81874 1.00000
  Sm12 Sm 0.18126 0.75051 0.31384 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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