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Tb7Sm4Dy

Alexandria ALEX

Alex-ID: agm003670147 · Space group: C2/m (#12)

Basic Information

Formula
Tb7Sm4Dy
Alex-ID
agm003670147
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.94
ų
Cell a
5.9385
Å
Cell b
11.6476
Å
Cell c
6.7299
Å
α angle
83.66
°
β angle
63.82
°
γ angle
75.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Sm4Dy
Tb
7.00 · 58.3%
Sm
4.00 · 33.3%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2803
eV/atom
Formation energy
0.2725
eV/atom
Corrected total energy
-52.6537
eV
Raw total energy
-52.6537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
19.6521
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Tb(SmDy3)2 Tb2Sm Sm

Computed at

2022-04-20 14:48:56.436943

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: agm003670147).

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 agm003670147
data_agm003670147
_cell_length_a     5.93850
_cell_length_b     11.64762
_cell_length_c     6.72985
_cell_angle_alpha  83.66339
_cell_angle_beta   63.81919
_cell_angle_gamma  75.23096
_cell_volume       403.93911
_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 0.78827 0.92336 0.50010 1.00000
  Tb2 Tb 0.21173 0.07664 0.49990 1.00000
  Tb3 Tb 0.06569 0.68359 0.18504 1.00000
  Tb4 Tb 0.93431 0.31641 0.81496 1.00000
  Tb5 Tb 0.36847 0.49752 0.76555 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.63153 0.50248 0.23445 1.00000
  Sm1 Sm 0.63976 0.22292 0.49756 1.00000
  Sm2 Sm 0.36024 0.77708 0.50244 1.00000
  Sm3 Sm 0.76783 0.67315 0.79119 1.00000
  Sm4 Sm 0.23217 0.32685 0.20881 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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