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Tb4Y2Zn

Alexandria ALEX

Alex-ID: agm017367088 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb4Y2Zn
Alex-ID
agm017367088
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
206.99
ų
Cell a
16.4271
Å
Cell b
16.4271
Å
Cell c
16.4271
Å
α angle
167.52
°
β angle
167.52
°
γ angle
17.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Y2Zn
Tb
4.00 · 57.1%
Y
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.0796
eV/atom
Corrected total energy
-33.2912
eV
Raw total energy
-33.2912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
9.2960
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_937_spg65

Decomposition

Y2Zn Tb

Computed at

2025-04-20 04:53:21

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: agm017367088).

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 agm017367088
data_agm017367088
_cell_length_a     16.42713
_cell_length_b     16.42713
_cell_length_c     16.42713
_cell_angle_alpha  167.52022
_cell_angle_beta   167.52022
_cell_angle_gamma  17.68432
_cell_volume       206.98742
_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 0.05516 0.05516 0.00000 1.00000
  Tb2 Tb 0.94484 0.94484 0.00000 1.00000
  Tb3 Tb 0.36631 0.36631 0.00000 1.00000
  Tb4 Tb 0.63369 0.63369 0.00000 1.00000
  Y1 Y 0.21076 0.21076 0.00000 1.00000
  Y2 Y 0.78924 0.78924 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
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