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Tb5Y2ZnNi2

Alexandria ALEX

Alex-ID: agm032153700 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tb5Y2ZnNi2
Alex-ID
agm032153700
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
510.78
ų
Cell a
11.8151
Å
Cell b
11.8151
Å
Cell c
3.6590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Y2ZnNi2
Tb
10.00 · 50.0%
Y
4.00 · 20.0%
Zn
2.00 · 10.0%
Ni
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2628
eV/atom
Corrected total energy
-103.1123
eV
Raw total energy
-103.1123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.0355
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

YZn Tb2YNi Tb3Ni

Computed at

2024-12-05 12:19:01

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: agm032153700).

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 agm032153700
data_agm032153700
_cell_length_a     11.81508
_cell_length_b     11.81508
_cell_length_c     3.65899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       510.78060
_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 0.05707 0.20501 0.50000 1.00000
  Tb2 Tb 0.94293 0.79499 0.50000 1.00000
  Tb3 Tb 0.79499 0.05707 0.50000 1.00000
  Tb4 Tb 0.44293 0.70501 0.50000 1.00000
  Tb5 Tb 0.20501 0.94293 0.50000 1.00000
  Tb6 Tb 0.55707 0.29499 0.50000 1.00000
  Tb7 Tb 0.70501 0.55707 0.50000 1.00000
  Tb8 Tb 0.29499 0.44293 0.50000 1.00000
  Tb9 Tb 0.00000 0.50000 0.50000 1.00000
  Tb10 Tb 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.18416 0.68416 0.00000 1.00000
  Y2 Y 0.81584 0.31584 0.00000 1.00000
  Y3 Y 0.31584 0.18416 0.00000 1.00000
  Y4 Y 0.68416 0.81584 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.63073 0.13073 0.00000 1.00000
  Ni2 Ni 0.36927 0.86927 0.00000 1.00000
  Ni3 Ni 0.86927 0.63073 0.00000 1.00000
  Ni4 Ni 0.13073 0.36927 0.00000 1.00000
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