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Tb16AlZn3Pd4

Alexandria ALEX

Alex-ID: agm020912876 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Tb16AlZn3Pd4
Alex-ID
agm020912876
Elements
4
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
625.56
ų
Cell a
9.5956
Å
Cell b
9.5956
Å
Cell c
9.5956
Å
α angle
60.06
°
β angle
60.06
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb16AlZn3Pd4
Tb
16.00 · 66.7%
Al
1.00 · 4.2%
Zn
3.00 · 12.5%
Pd
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.4247
eV/atom
Corrected total energy
-112.6627
eV
Raw total energy
-112.6627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D16_19_spg160

Decomposition

Tb3Zn2Pd Tb2Zn Tb4AlPd Tb3Pd

Computed at

2025-03-02 06:25:46

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: agm020912876).

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 agm020912876
data_agm020912876
_cell_length_a     9.59560
_cell_length_b     9.59560
_cell_length_c     9.59560
_cell_angle_alpha  60.05774
_cell_angle_beta   60.05774
_cell_angle_gamma  60.05774
_cell_volume       625.56010
_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 0.93571 0.56586 0.56586 1.00000
  Tb2 Tb 0.56586 0.93571 0.56586 1.00000
  Tb3 Tb 0.56586 0.56586 0.93571 1.00000
  Tb4 Tb 0.56586 0.93427 0.93427 1.00000
  Tb5 Tb 0.93427 0.56586 0.93427 1.00000
  Tb6 Tb 0.93427 0.93427 0.56586 1.00000
  Tb7 Tb 0.80871 0.19042 0.19042 1.00000
  Tb8 Tb 0.19042 0.80871 0.19042 1.00000
  Tb9 Tb 0.19042 0.19042 0.80871 1.00000
  Tb10 Tb 0.19336 0.80685 0.80685 1.00000
  Tb11 Tb 0.80685 0.19336 0.80685 1.00000
  Tb12 Tb 0.80685 0.80685 0.19336 1.00000
  Tb13 Tb 0.36005 0.36005 0.36005 1.00000
  Tb14 Tb 0.35770 0.35770 0.92492 1.00000
  Tb15 Tb 0.35770 0.92492 0.35770 1.00000
  Tb16 Tb 0.92492 0.35770 0.35770 1.00000
  Al1 Al 0.57668 0.57668 0.57668 1.00000
  Zn1 Zn 0.58091 0.58091 0.26054 1.00000
  Zn2 Zn 0.58091 0.26054 0.58091 1.00000
  Zn3 Zn 0.26054 0.58091 0.58091 1.00000
  Pd1 Pd 0.14555 0.14555 0.14555 1.00000
  Pd2 Pd 0.14665 0.14665 0.56076 1.00000
  Pd3 Pd 0.14665 0.56076 0.14665 1.00000
  Pd4 Pd 0.56076 0.14665 0.14665 1.00000
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