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Tb(Pr4Th)2

Alexandria ALEX

Alex-ID: agm005877458 · Space group: Immm (#71)

Basic Information

Formula
Tb(Pr4Th)2
Alex-ID
agm005877458
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
392.64
ų
Cell a
5.7850
Å
Cell b
8.3700
Å
Cell c
9.5726
Å
α angle
115.92
°
β angle
107.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pr4Th)2
Tb
1.00 · 9.1%
Pr
8.00 · 72.7%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1624
eV/atom
Formation energy
0.1598
eV/atom
Corrected total energy
-55.9913
eV
Raw total energy
-55.9913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5657
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Tb2Th3 Th Pr

Computed at

2023-09-29 17:41:47

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: agm005877458).

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 agm005877458
data_agm005877458
_cell_length_a     5.78500
_cell_length_b     8.37004
_cell_length_c     9.57258
_cell_angle_alpha  115.92250
_cell_angle_beta   107.58768
_cell_angle_gamma  90.00000
_cell_volume       392.64387
_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 0.00000 0.00000 1.00000
  Pr1 Pr 0.63794 0.84373 0.27588 1.00000
  Pr2 Pr 0.36209 0.56784 0.72418 1.00000
  Pr3 Pr 0.15981 0.15984 0.31962 1.00000
  Pr4 Pr 0.99999 0.29487 0.99999 1.00000
  Pr5 Pr 0.84019 0.84016 0.68038 1.00000
  Pr6 Pr 0.63791 0.43216 0.27582 1.00000
  Pr7 Pr 0.36206 0.15627 0.72412 1.00000
  Pr8 Pr 0.00001 0.70513 0.00001 1.00000
  Th1 Th 0.20033 0.70030 0.40066 1.00000
  Th2 Th 0.79967 0.29970 0.59934 1.00000
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