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PrTh2Se3

Alexandria ALEX

Alex-ID: agm030107770 · Space group: C2/m (#12)

Basic Information

Formula
PrTh2Se3
Alex-ID
agm030107770
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.66
ų
Cell a
9.4564
Å
Cell b
9.4564
Å
Cell c
8.4683
Å
α angle
76.74
°
β angle
103.26
°
γ angle
154.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTh2Se3
Pr
2.00 · 16.7%
Th
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-1.6205
eV/atom
Corrected total energy
-79.6473
eV
Raw total energy
-79.6473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
9.5702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_937_spg74

Decomposition

Pr4ThSe5 PrTh3Se4

Computed at

2025-02-28 19:30:45

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: agm030107770).

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 agm030107770
data_agm030107770
_cell_length_a     9.45638
_cell_length_b     9.45638
_cell_length_c     8.46831
_cell_angle_alpha  76.73643
_cell_angle_beta   103.26357
_cell_angle_gamma  154.25746
_cell_volume       319.66219
_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 0.16499 0.83501 0.33238 1.00000
  Pr2 Pr 0.83501 0.16499 0.66762 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.16697 0.83303 0.83646 1.00000
  Th3 Th 0.83303 0.16697 0.16354 1.00000
  Th4 Th 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.66672 0.33328 0.08415 1.00000
  Se2 Se 0.33301 0.66699 0.41336 1.00000
  Se3 Se 0.33328 0.66672 0.91585 1.00000
  Se4 Se 0.00097 0.99903 0.75027 1.00000
  Se5 Se 0.99903 0.00097 0.24973 1.00000
  Se6 Se 0.66699 0.33301 0.58664 1.00000
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