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TbSm6DyTm2

Alexandria ALEX

Alex-ID: agm004983151 · Space group: C2/c (#15)

Basic Information

Formula
TbSm6DyTm2
Alex-ID
agm004983151
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
659.94
ų
Cell a
9.5646
Å
Cell b
8.8549
Å
Cell c
8.8549
Å
α angle
117.50
°
β angle
93.73
°
γ angle
93.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm6DyTm2
Tb
2.00 · 10.0%
Sm
12.00 · 60.0%
Dy
2.00 · 10.0%
Tm
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1301
eV/atom
Formation energy
0.1221
eV/atom
Corrected total energy
-90.5987
eV
Raw total energy
-90.5987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
28.9555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

TbSm4Tm Tb(SmTm3)2 Tb(SmDy3)2 Sm

Computed at

2022-08-02 19:16:58.273846

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: agm004983151).

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 agm004983151
data_agm004983151
_cell_length_a     9.56458
_cell_length_b     8.85492
_cell_length_c     8.85492
_cell_angle_alpha  117.50266
_cell_angle_beta   93.73332
_cell_angle_gamma  93.73332
_cell_volume       659.94097
_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 0.25000 0.97170 0.02830 1.00000
  Tb2 Tb 0.75000 0.02830 0.97170 1.00000
  Sm1 Sm 0.05456 0.11649 0.75957 1.00000
  Sm2 Sm 0.44544 0.24043 0.88351 1.00000
  Sm3 Sm 0.94544 0.88351 0.24043 1.00000
  Sm4 Sm 0.55456 0.75957 0.11649 1.00000
  Sm5 Sm 0.31542 0.98760 0.43711 1.00000
  Sm6 Sm 0.18458 0.56289 0.01240 1.00000
  Sm7 Sm 0.68458 0.01240 0.56289 1.00000
  Sm8 Sm 0.81542 0.43711 0.98760 1.00000
  Sm9 Sm 0.11857 0.70716 0.48902 1.00000
  Sm10 Sm 0.38143 0.51098 0.29284 1.00000
  Sm11 Sm 0.88143 0.29284 0.51098 1.00000
  Sm12 Sm 0.61857 0.48902 0.70716 1.00000
  Dy1 Dy 0.25000 0.40986 0.59014 1.00000
  Dy2 Dy 0.75000 0.59014 0.40986 1.00000
  Tm1 Tm 0.45347 0.79973 0.70034 1.00000
  Tm2 Tm 0.04653 0.29966 0.20027 1.00000
  Tm3 Tm 0.54653 0.20027 0.29966 1.00000
  Tm4 Tm 0.95347 0.70034 0.79973 1.00000
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