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Tb4Sm3Dy

Alexandria ALEX

Alex-ID: agm017016370 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Sm3Dy
Alex-ID
agm017016370
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.93
ų
Cell a
12.1515
Å
Cell b
12.1515
Å
Cell c
6.2196
Å
α angle
75.18
°
β angle
104.82
°
γ angle
162.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sm3Dy
Tb
4.00 · 50.0%
Sm
3.00 · 37.5%
Dy
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
0.0033
eV/atom
Corrected total energy
-37.2775
eV
Raw total energy
-37.2775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
9.0493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_345_spg12

Decomposition

Tb(SmDy3)2 Tb2Sm Sm

Computed at

2025-03-07 13:25:57

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: agm017016370).

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 agm017016370
data_agm017016370
_cell_length_a     12.15148
_cell_length_b     12.15148
_cell_length_c     6.21961
_cell_angle_alpha  75.17584
_cell_angle_beta   104.82416
_cell_angle_gamma  162.96212
_cell_volume       259.92731
_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 0.37490 0.62510 0.71084 1.00000
  Tb2 Tb 0.62510 0.37490 0.28916 1.00000
  Tb3 Tb 0.24928 0.75072 0.24995 1.00000
  Tb4 Tb 0.75072 0.24928 0.75005 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.12542 0.87458 0.78986 1.00000
  Sm3 Sm 0.87458 0.12542 0.21014 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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