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Tb6PrNi2

Alexandria ALEX

Alex-ID: agm005702126 · Space group: Immm (#71)

Basic Information

Formula
Tb6PrNi2
Alex-ID
agm005702126
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
488.43
ų
Cell a
8.6176
Å
Cell b
8.6176
Å
Cell c
8.6176
Å
α angle
106.60
°
β angle
106.44
°
γ angle
115.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6PrNi2
Tb
12.00 · 66.7%
Pr
2.00 · 11.1%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-0.1173
eV/atom
Corrected total energy
-90.4031
eV
Raw total energy
-90.4031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
23.0714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Tb3Ni Pr

Computed at

2023-07-08 21:55:38.317628

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: agm005702126).

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 agm005702126
data_agm005702126
_cell_length_a     8.61755
_cell_length_b     8.61755
_cell_length_c     8.61755
_cell_angle_alpha  106.60101
_cell_angle_beta   106.43685
_cell_angle_gamma  115.55239
_cell_volume       488.43332
_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 0.49629 0.30520 0.19109 1.00000
  Tb2 Tb 0.50371 0.69480 0.80891 1.00000
  Tb3 Tb 0.88589 0.69480 0.19109 1.00000
  Tb4 Tb 0.11411 0.30520 0.80891 1.00000
  Tb5 Tb 0.21978 0.77748 0.99726 1.00000
  Tb6 Tb 0.78022 0.22252 0.00274 1.00000
  Tb7 Tb 0.78022 0.77748 0.55769 1.00000
  Tb8 Tb 0.21978 0.22252 0.44231 1.00000
  Tb9 Tb 0.30706 0.99450 0.68743 1.00000
  Tb10 Tb 0.69294 0.00550 0.31257 1.00000
  Tb11 Tb 0.69294 0.38037 0.68743 1.00000
  Tb12 Tb 0.30706 0.61963 0.31257 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.38101 0.88101 1.00000
  Ni2 Ni 0.50000 0.61899 0.11899 1.00000
  Ni3 Ni 0.36912 0.00000 0.36912 1.00000
  Ni4 Ni 0.63088 1.00000 0.63088 1.00000
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