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Pr2SmDy5Th

Alexandria ALEX

Alex-ID: agm005166300 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pr2SmDy5Th
Alex-ID
agm005166300
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
613.02
ų
Cell a
5.6563
Å
Cell b
10.4188
Å
Cell c
10.8081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmDy5Th
Pr
4.00 · 22.2%
Sm
2.00 · 11.1%
Dy
10.00 · 55.6%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
0.1683
eV/atom
Corrected total energy
-86.4356
eV
Raw total energy
-86.4356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
26.9045
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Pr3SmDy4 PrSm4 SmDy5 DyTh

Computed at

2023-01-17 22:06:37.399163

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: agm005166300).

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 agm005166300
data_agm005166300
_cell_length_a     5.65628
_cell_length_b     10.41879
_cell_length_c     10.80805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.75034
_cell_volume       613.02126
_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 0.88395 0.76791 0.82102 1.00000
  Pr2 Pr 0.11470 0.22939 0.73249 1.00000
  Pr3 Pr 0.11605 0.23209 0.32102 1.00000
  Pr4 Pr 0.88530 0.77061 0.23249 1.00000
  Sm1 Sm 0.79822 0.59643 0.50877 1.00000
  Sm2 Sm 0.20178 0.40357 0.00877 1.00000
  Dy1 Dy 0.39426 0.78852 0.02321 1.00000
  Dy2 Dy 0.71844 0.43688 0.81141 1.00000
  Dy3 Dy 0.47832 0.95663 0.73724 1.00000
  Dy4 Dy 0.29977 0.59953 0.70713 1.00000
  Dy5 Dy 0.98407 0.96813 0.52733 1.00000
  Dy6 Dy 0.60574 0.21148 0.52321 1.00000
  Dy7 Dy 0.28156 0.56312 0.31141 1.00000
  Dy8 Dy 0.52168 0.04337 0.23724 1.00000
  Dy9 Dy 0.70023 0.40047 0.20713 1.00000
  Dy10 Dy 0.01593 0.03187 0.02733 1.00000
  Th1 Th 0.58247 0.16493 0.95538 1.00000
  Th2 Th 0.41753 0.83507 0.45538 1.00000
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