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HEAS Data Platform · Materials Science Database

Tb3DyZn4

Alexandria ALEX

Alex-ID: agm058934045 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb3DyZn4
Alex-ID
agm058934045
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
183.53
ų
Cell a
3.5798
Å
Cell b
3.5798
Å
Cell c
14.3222
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3DyZn4
Tb
3.00 · 37.5%
Dy
1.00 · 12.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.3322
eV/atom
Corrected total energy
-26.2710
eV
Raw total energy
-26.2710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
10.3938
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Tb3DyZn4

Computed at

2024-08-05 06:20:45.513366

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: agm058934045).

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 agm058934045
data_agm058934045
_cell_length_a     3.57975
_cell_length_b     3.57975
_cell_length_c     14.32222
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.53367
_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 0.00000 0.00000 0.24941 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.75059 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.87653 1.00000
  Zn2 Zn 0.50000 0.50000 0.12347 1.00000
  Zn3 Zn 0.50000 0.50000 0.37503 1.00000
  Zn4 Zn 0.50000 0.50000 0.62497 1.00000
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