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Tb12SmDy5

Alexandria ALEX

Alex-ID: agm068032136 · Space group: C2/m (#12)

Basic Information

Formula
Tb12SmDy5
Alex-ID
agm068032136
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
572.20
ų
Cell a
6.1772
Å
Cell b
6.1772
Å
Cell c
17.4344
Å
α angle
86.63
°
β angle
93.37
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12SmDy5
Tb
12.00 · 66.7%
Sm
1.00 · 5.6%
Dy
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
0.0068
eV/atom
Corrected total energy
-83.2074
eV
Raw total energy
-83.2074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
20.1268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_35_spg12

Decomposition

Tb5Dy Tb(SmDy3)2 Tb

Computed at

2025-03-09 07:27:12

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: agm068032136).

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 agm068032136
data_agm068032136
_cell_length_a     6.17719
_cell_length_b     6.17719
_cell_length_c     17.43438
_cell_angle_alpha  86.62766
_cell_angle_beta   93.37234
_cell_angle_gamma  60.01191
_cell_volume       572.19788
_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 0.11118 0.88882 0.83318 1.00000
  Tb2 Tb 0.88882 0.11118 0.16682 1.00000
  Tb3 Tb 0.27819 0.72181 0.33320 1.00000
  Tb4 Tb 0.72181 0.27819 0.66680 1.00000
  Tb5 Tb 0.94427 0.38959 0.33319 1.00000
  Tb6 Tb 0.38959 0.94427 0.66681 1.00000
  Tb7 Tb 0.61041 0.05573 0.33319 1.00000
  Tb8 Tb 0.05573 0.61041 0.66681 1.00000
  Tb9 Tb 0.22215 0.44452 0.16683 1.00000
  Tb10 Tb 0.55548 0.77785 0.16683 1.00000
  Tb11 Tb 0.44452 0.22215 0.83317 1.00000
  Tb12 Tb 0.77785 0.55548 0.83317 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.16655 0.16655 0.00000 1.00000
  Dy3 Dy 0.83345 0.83345 0.00000 1.00000
  Dy4 Dy 0.66668 0.66668 0.50000 1.00000
  Dy5 Dy 0.33332 0.33332 0.50000 1.00000
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