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Pr3Sm3Dy4

Alexandria ALEX

Alex-ID: agm005689811 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Pr3Sm3Dy4
Alex-ID
agm005689811
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
343.15
ų
Cell a
3.7091
Å
Cell b
9.6186
Å
Cell c
9.6186
Å
α angle
90.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm3Dy4
Pr
3.00 · 30.0%
Sm
3.00 · 30.0%
Dy
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
0.1003
eV/atom
Corrected total energy
-45.9344
eV
Raw total energy
-45.9344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
9.4079
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

SmDy5 Pr3SmDy4 PrSm4

Computed at

2023-06-29 08:56:32.780385

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: agm005689811).

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 agm005689811
data_agm005689811
_cell_length_a     3.70908
_cell_length_b     9.61856
_cell_length_c     9.61856
_cell_angle_alpha  90.12387
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       343.15062
_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 0.50000 0.82579 0.17421 1.00000
  Pr2 Pr 0.50000 0.32473 0.32565 1.00000
  Pr3 Pr 0.50000 0.67435 0.67527 1.00000
  Sm1 Sm 0.00000 0.49753 0.99906 1.00000
  Sm2 Sm 0.00000 0.00094 0.50247 1.00000
  Sm3 Sm 0.50000 0.17469 0.82531 1.00000
  Dy1 Dy 0.00000 0.62367 0.37633 1.00000
  Dy2 Dy 0.00000 0.37511 0.62489 1.00000
  Dy3 Dy 0.00000 0.87831 0.87512 1.00000
  Dy4 Dy 0.00000 0.12488 0.12169 1.00000
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