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Tb8Pr3Th

Alexandria ALEX

Alex-ID: agm006015463 · Space group: I-42m (#121)

Basic Information

Formula
Tb8Pr3Th
Alex-ID
agm006015463
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
444.89
ų
Cell a
8.4580
Å
Cell b
8.4580
Å
Cell c
8.4580
Å
α angle
95.17
°
β angle
117.06
°
γ angle
117.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Pr3Th
Tb
8.00 · 66.7%
Pr
3.00 · 25.0%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.6222
eV/atom
Formation energy
0.6172
eV/atom
Corrected total energy
-51.4259
eV
Raw total energy
-51.4259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2206
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

AB3C8_331_spg121

Decomposition

Tb5Pr3 Tb5Pr Tb2Th3

Computed at

2023-09-08 16:44:47.771317

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: agm006015463).

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 agm006015463
data_agm006015463
_cell_length_a     8.45802
_cell_length_b     8.45802
_cell_length_c     8.45803
_cell_angle_alpha  95.16796
_cell_angle_beta   117.06277
_cell_angle_gamma  117.06223
_cell_volume       444.88827
_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 0.50982 0.26264 0.26264 1.00000
  Tb2 Tb 0.49018 0.75282 0.75282 1.00000
  Tb3 Tb 1.00000 0.73736 0.24718 1.00000
  Tb4 Tb 0.00000 0.24718 0.73736 1.00000
  Tb5 Tb 0.24740 0.37363 0.37363 1.00000
  Tb6 Tb 0.75260 0.12622 0.12622 1.00000
  Tb7 Tb 1.00000 0.62637 0.87378 1.00000
  Tb8 Tb 0.00000 0.87378 0.62637 1.00000
  Pr1 Pr 0.50000 0.75000 0.25000 1.00000
  Pr2 Pr 0.50000 0.25000 0.75000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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