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Tb4Sm2Dy5

Alexandria ALEX

Alex-ID: agm005649972 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Sm2Dy5
Alex-ID
agm005649972
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.49
ų
Cell a
3.4687
Å
Cell b
8.7198
Å
Cell c
12.0312
Å
α angle
96.83
°
β angle
98.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sm2Dy5
Tb
4.00 · 36.4%
Sm
2.00 · 18.2%
Dy
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1798
eV/atom
Formation energy
0.1519
eV/atom
Corrected total energy
-49.3244
eV
Raw total energy
-49.3244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_292_spg12

Decomposition

Tb5Sm Tb(SmDy3)2 Tb

Computed at

2023-06-22 15:00:29.074490

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: agm005649972).

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 agm005649972
data_agm005649972
_cell_length_a     3.46866
_cell_length_b     8.71980
_cell_length_c     12.03119
_cell_angle_alpha  96.82656
_cell_angle_beta   98.28299
_cell_angle_gamma  90.00366
_cell_volume       357.49212
_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 0.67740 0.47175 0.35482 1.00000
  Tb2 Tb 0.04558 0.35976 0.09114 1.00000
  Tb3 Tb 0.32260 0.52825 0.64518 1.00000
  Tb4 Tb 0.95442 0.64024 0.90886 1.00000
  Sm1 Sm 0.90849 0.26004 0.81698 1.00000
  Sm2 Sm 0.09151 0.73996 0.18302 1.00000
  Dy1 Dy 0.14120 0.11998 0.28239 1.00000
  Dy2 Dy 0.85880 0.88002 0.71761 1.00000
  Dy3 Dy 0.23262 0.82559 0.46522 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.76738 0.17441 0.53478 1.00000
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