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Tb6Pr2Si

Alexandria ALEX

Alex-ID: agm097324317 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb6Pr2Si
Alex-ID
agm097324317
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
303.04
ų
Cell a
5.4487
Å
Cell b
5.4487
Å
Cell c
10.2074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Pr2Si
Tb
6.00 · 66.7%
Pr
2.00 · 22.2%
Si
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2085
eV/atom
Formation energy
0.0070
eV/atom
Corrected total energy
-42.7222
eV
Raw total energy
-42.7222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
14.6938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Tb5Pr3 Tb5Pr Tb5Si3

Computed at

2025-04-07 06:09:23

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: agm097324317).

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 agm097324317
data_agm097324317
_cell_length_a     5.44866
_cell_length_b     5.44866
_cell_length_c     10.20739
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.03573
_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 0.50000 0.50000 0.72565 1.00000
  Tb2 Tb 0.50000 0.50000 0.27435 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.50000 0.50000 1.00000
  Tb5 Tb 0.50000 0.00000 0.00000 1.00000
  Tb6 Tb 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.72592 1.00000
  Pr2 Pr 0.00000 0.00000 0.27408 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
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