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Tb5PrZn6

Alexandria ALEX

Alex-ID: agm063372937 · Space group: Immm (#71)

Basic Information

Formula
Tb5PrZn6
Alex-ID
agm063372937
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
280.39
ų
Cell a
8.8266
Å
Cell b
8.8266
Å
Cell c
8.8266
Å
α angle
146.36
°
β angle
132.03
°
γ angle
59.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5PrZn6
Tb
5.00 · 41.7%
Pr
1.00 · 8.3%
Zn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.3238
eV/atom
Corrected total energy
-39.5002
eV
Raw total energy
-39.5002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
14.3271
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TbPr5Zn6 TbZn

Computed at

2024-12-20 19:09:07

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: agm063372937).

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 agm063372937
data_agm063372937
_cell_length_a     8.82663
_cell_length_b     8.82663
_cell_length_c     8.82663
_cell_angle_alpha  146.35894
_cell_angle_beta   132.03370
_cell_angle_gamma  59.86150
_cell_volume       280.39119
_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 0.33472 0.83472 0.50000 1.00000
  Tb2 Tb 0.16749 0.16749 0.00000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Tb4 Tb 0.83251 0.83251 0.00000 1.00000
  Tb5 Tb 0.66528 0.16528 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.92681 0.67024 0.25657 1.00000
  Zn2 Zn 0.41367 0.67024 0.74343 1.00000
  Zn3 Zn 0.76205 0.00000 0.76205 1.00000
  Zn4 Zn 0.23795 0.00000 0.23795 1.00000
  Zn5 Zn 0.58633 0.32976 0.25657 1.00000
  Zn6 Zn 0.07319 0.32976 0.74343 1.00000
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