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Pr2ThSe3

Alexandria ALEX

Alex-ID: agm033679760 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2ThSe3
Alex-ID
agm033679760
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
161.96
ų
Cell a
9.4843
Å
Cell b
9.4843
Å
Cell c
9.4843
Å
α angle
154.15
°
β angle
154.15
°
γ angle
36.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ThSe3
Pr
2.00 · 33.3%
Th
1.00 · 16.7%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-1.7290
eV/atom
Corrected total energy
-37.8362
eV
Raw total energy
-37.8362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
3.5506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Pr4ThSe5 PrTh3Se4

Computed at

2025-04-15 09:28:28

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: agm033679760).

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 agm033679760
data_agm033679760
_cell_length_a     9.48431
_cell_length_b     9.48431
_cell_length_c     9.48431
_cell_angle_alpha  154.15079
_cell_angle_beta   154.15079
_cell_angle_gamma  36.88048
_cell_volume       161.95532
_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 0.66583 0.66583 0.00000 1.00000
  Pr2 Pr 0.33417 0.33417 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83351 0.83351 0.00000 1.00000
  Se3 Se 0.16649 0.16649 0.00000 1.00000
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