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Tb3DyZn8

Alexandria ALEX

Alex-ID: agm006018799 · Space group: P3m1 (#156)

Basic Information

Formula
Tb3DyZn8
Alex-ID
agm006018799
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
231.48
ų
Cell a
5.5578
Å
Cell b
5.5578
Å
Cell c
8.6530
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3DyZn8
Tb
3.00 · 25.0%
Dy
1.00 · 8.3%
Zn
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-0.3207
eV/atom
Corrected total energy
-32.5753
eV
Raw total energy
-32.5753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1409
eV
DOS at Fermi level
7.6349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

TbZn2 DyZn2

Computed at

2023-09-13 02:59:28

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: agm006018799).

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 agm006018799
data_agm006018799
_cell_length_a     5.55779
_cell_length_b     5.55779
_cell_length_c     8.65305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       231.47517
_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 0.66667 0.33333 0.44291 1.00000
  Tb2 Tb 0.66667 0.33333 0.05743 1.00000
  Tb3 Tb 0.00000 0.00000 0.94227 1.00000
  Dy1 Dy 0.00000 0.00000 0.55714 1.00000
  Zn1 Zn 0.33333 0.66667 0.49980 1.00000
  Zn2 Zn 0.33333 0.66667 0.00015 1.00000
  Zn3 Zn 0.50123 0.00247 0.74978 1.00000
  Zn4 Zn 0.50123 0.49877 0.74978 1.00000
  Zn5 Zn 0.99753 0.49877 0.74978 1.00000
  Zn6 Zn 0.16520 0.33039 0.25034 1.00000
  Zn7 Zn 0.16520 0.83480 0.25034 1.00000
  Zn8 Zn 0.66961 0.83480 0.25034 1.00000
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