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Pr5(SmTh)2

Alexandria ALEX

Alex-ID: agm005565636 · Space group: P-1 (#2)

Basic Information

Formula
Pr5(SmTh)2
Alex-ID
agm005565636
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
312.95
ų
Cell a
6.3757
Å
Cell b
10.9318
Å
Cell c
8.1583
Å
α angle
131.86
°
β angle
83.03
°
γ angle
125.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(SmTh)2
Pr
5.00 · 55.6%
Sm
2.00 · 22.2%
Th
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
0.0615
eV/atom
Corrected total energy
-47.6577
eV
Raw total energy
-47.6577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_541_spg2

Decomposition

SmTh4 Pr PrSm4

Computed at

2023-06-03 06:54:40.758471

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: agm005565636).

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 agm005565636
data_agm005565636
_cell_length_a     6.37574
_cell_length_b     10.93176
_cell_length_c     8.15831
_cell_angle_alpha  131.85870
_cell_angle_beta   83.03348
_cell_angle_gamma  125.06752
_cell_volume       312.95170
_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 0.65837 0.88450 0.33336 1.00000
  Pr2 Pr 0.34163 0.11550 0.66664 1.00000
  Pr3 Pr 0.33363 0.44864 0.67938 1.00000
  Pr4 Pr 0.66637 0.55136 0.32062 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33180 0.77813 0.66889 1.00000
  Sm2 Sm 0.66820 0.22187 0.33111 1.00000
  Th1 Th 0.99757 0.33825 0.00388 1.00000
  Th2 Th 0.00243 0.66175 0.99611 1.00000
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