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Tb2Pr2Th

Alexandria ALEX

Alex-ID: agm034064348 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Pr2Th
Alex-ID
agm034064348
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
168.75
ų
Cell a
13.0392
Å
Cell b
13.0392
Å
Cell c
13.0392
Å
α angle
163.98
°
β angle
163.98
°
γ angle
22.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr2Th
Tb
2.00 · 40.0%
Pr
2.00 · 40.0%
Th
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
0.0214
eV/atom
Corrected total energy
-26.1478
eV
Raw total energy
-26.1478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
5.9831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_310_spg139

Decomposition

Tb5Pr3 Tb2Th3 Pr

Computed at

2025-04-16 17:36:19

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: agm034064348).

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 agm034064348
data_agm034064348
_cell_length_a     13.03924
_cell_length_b     13.03924
_cell_length_c     13.03924
_cell_angle_alpha  163.98296
_cell_angle_beta   163.98296
_cell_angle_gamma  22.72652
_cell_volume       168.75194
_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 0.59352 0.59352 0.00000 1.00000
  Tb2 Tb 0.40648 0.40648 0.00000 1.00000
  Pr1 Pr 0.80170 0.80170 0.00000 1.00000
  Pr2 Pr 0.19830 0.19830 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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