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Pr2Th3

Alexandria ALEX

Alex-ID: agm014644486 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr2Th3
Alex-ID
agm014644486
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
167.64
ų
Cell a
3.6231
Å
Cell b
3.6231
Å
Cell c
14.7461
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Th3
Pr
2.00 · 40.0%
Th
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-31.7179
eV
Raw total energy
-31.7179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

Th Pr

Computed at

2025-04-16 17:15:49

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: agm014644486).

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 agm014644486
data_agm014644486
_cell_length_a     3.62310
_cell_length_b     3.62310
_cell_length_c     14.74612
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       167.63698
_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
  Pr1 Pr 0.33333 0.66667 0.39102 1.00000
  Pr2 Pr 0.66667 0.33333 0.60898 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.66667 0.33333 0.19289 1.00000
  Th3 Th 0.33333 0.66667 0.80711 1.00000
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