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Tb(Pr3Th)2

Alexandria ALEX

Alex-ID: agm005656859 · Space group: P-6m2 (#187)

Basic Information

Formula
Tb(Pr3Th)2
Alex-ID
agm005656859
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
315.15
ų
Cell a
3.6400
Å
Cell b
3.6400
Å
Cell c
27.4653
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pr3Th)2
Tb
1.00 · 11.1%
Pr
6.00 · 66.7%
Th
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
0.0767
eV/atom
Corrected total energy
-47.4907
eV
Raw total energy
-47.4907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1597_spg187

Decomposition

Tb2Th3 Th Pr

Computed at

2023-07-09 06:33:16.728244

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: agm005656859).

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 agm005656859
data_agm005656859
_cell_length_a     3.64000
_cell_length_b     3.64000
_cell_length_c     27.46533
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       315.15022
_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 0.33333 0.66667 0.00000 1.00000
  Pr1 Pr 0.66667 0.33333 0.89319 1.00000
  Pr2 Pr 0.33333 0.66667 0.43648 1.00000
  Pr3 Pr 0.33333 0.66667 0.77853 1.00000
  Pr4 Pr 0.33333 0.66667 0.22147 1.00000
  Pr5 Pr 0.33333 0.66667 0.56352 1.00000
  Pr6 Pr 0.66667 0.33333 0.10681 1.00000
  Th1 Th 0.66667 0.33333 0.32973 1.00000
  Th2 Th 0.66667 0.33333 0.67027 1.00000
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