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Tb2PrTh3

Alexandria ALEX

Alex-ID: agm005679113 · Space group: C2/m (#12)

Basic Information

Formula
Tb2PrTh3
Alex-ID
agm005679113
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.61
ų
Cell a
5.0644
Å
Cell b
8.0331
Å
Cell c
10.8090
Å
α angle
72.70
°
β angle
76.45
°
γ angle
71.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrTh3
Tb
4.00 · 33.3%
Pr
2.00 · 16.7%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
0.0323
eV/atom
Corrected total energy
-72.2438
eV
Raw total energy
-72.2438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
18.9428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_860_spg12

Decomposition

Tb2Th3 Pr

Computed at

2023-08-24 10:50:40.923950

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: agm005679113).

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 agm005679113
data_agm005679113
_cell_length_a     5.06435
_cell_length_b     8.03306
_cell_length_c     10.80902
_cell_angle_alpha  72.69685
_cell_angle_beta   76.45169
_cell_angle_gamma  71.62593
_cell_volume       393.61123
_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 0.45977 0.21396 0.86650 1.00000
  Tb2 Tb 0.54023 0.78604 0.13350 1.00000
  Tb3 Tb 0.20474 0.45778 0.13273 1.00000
  Tb4 Tb 0.79526 0.54222 0.86727 1.00000
  Pr1 Pr 0.12783 0.87600 0.86834 1.00000
  Pr2 Pr 0.87217 0.12400 0.13166 1.00000
  Th1 Th 0.71012 0.95952 0.62023 1.00000
  Th2 Th 0.04248 0.29399 0.62105 1.00000
  Th3 Th 0.37707 0.62550 0.62036 1.00000
  Th4 Th 0.62293 0.37450 0.37964 1.00000
  Th5 Th 0.95752 0.70601 0.37895 1.00000
  Th6 Th 0.28988 0.04048 0.37977 1.00000
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