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Tb2SmDyZn4

Alexandria ALEX

Alex-ID: agm039728007 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb2SmDyZn4
Alex-ID
agm039728007
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.34
ų
Cell a
8.7825
Å
Cell b
8.7825
Å
Cell c
8.7825
Å
α angle
33.65
°
β angle
33.65
°
γ angle
33.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmDyZn4
Tb
2.00 · 25.0%
Sm
1.00 · 12.5%
Dy
1.00 · 12.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.3221
eV/atom
Corrected total energy
-26.2814
eV
Raw total energy
-26.2814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
11.8249
Total magnetisation
0.0061
μB

Additional Information

Prototype ID

ABC2D4_367_spg23

Decomposition

TbDyZn2 TbSm2Zn3 Tb3DyZn4

Computed at

2024-11-26 11:20:36.334368

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: agm039728007).

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 agm039728007
data_agm039728007
_cell_length_a     8.78249
_cell_length_b     8.78249
_cell_length_c     8.78249
_cell_angle_alpha  33.65392
_cell_angle_beta   33.65392
_cell_angle_gamma  33.65392
_cell_volume       185.33593
_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 0.24917 0.24917 0.24917 1.00000
  Tb2 Tb 0.75083 0.75083 0.75083 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.62408 0.62408 0.62408 1.00000
  Zn2 Zn 0.12581 0.12581 0.12581 1.00000
  Zn3 Zn 0.87419 0.87419 0.87419 1.00000
  Zn4 Zn 0.37592 0.37592 0.37592 1.00000
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