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Pr2Sm3Dy2

Alexandria ALEX

Alex-ID: agm017705749 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2Sm3Dy2
Alex-ID
agm017705749
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
236.85
ų
Cell a
18.1712
Å
Cell b
18.1712
Å
Cell c
18.1712
Å
α angle
168.54
°
β angle
168.54
°
γ angle
16.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm3Dy2
Pr
2.00 · 28.6%
Sm
3.00 · 42.9%
Dy
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
0.0214
eV/atom
Corrected total energy
-32.7960
eV
Raw total energy
-32.7960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

SmDy5 Pr3SmDy4 PrSm4

Computed at

2025-04-19 01:12:52

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: agm017705749).

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 agm017705749
data_agm017705749
_cell_length_a     18.17125
_cell_length_b     18.17125
_cell_length_c     18.17125
_cell_angle_alpha  168.53968
_cell_angle_beta   168.53968
_cell_angle_gamma  16.23459
_cell_volume       236.85404
_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 0.71241 0.71241 0.00000 1.00000
  Pr2 Pr 0.28759 0.28759 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.86056 0.86056 0.00000 1.00000
  Sm3 Sm 0.13944 0.13944 0.00000 1.00000
  Dy1 Dy 0.56948 0.56948 0.00000 1.00000
  Dy2 Dy 0.43052 0.43052 0.00000 1.00000
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