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Pr2Sm5DyEr

Alexandria ALEX

Alex-ID: agm005166252 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Pr2Sm5DyEr
Alex-ID
agm005166252
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
613.10
ų
Cell a
8.6432
Å
Cell b
8.6432
Å
Cell c
10.2326
Å
α angle
114.98
°
β angle
114.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm5DyEr
Pr
4.00 · 22.2%
Sm
10.00 · 55.6%
Dy
2.00 · 11.1%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2801
eV/atom
Formation energy
0.2760
eV/atom
Corrected total energy
-79.7357
eV
Raw total energy
-79.7357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
26.3648
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pr3SmDy4 Sm2DyEr6 PrSm4 Pr

Computed at

2023-01-17 22:06:43.368122

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: agm005166252).

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 agm005166252
data_agm005166252
_cell_length_a     8.64324
_cell_length_b     8.64324
_cell_length_c     10.23263
_cell_angle_alpha  114.98224
_cell_angle_beta   114.98224
_cell_angle_gamma  90.00000
_cell_volume       613.10393
_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 0.12073 0.37927 0.00000 1.00000
  Pr2 Pr 0.62073 0.12073 1.00000 1.00000
  Pr3 Pr 0.37927 0.87927 0.00000 1.00000
  Pr4 Pr 0.87927 0.62073 0.00000 1.00000
  Sm1 Sm 0.92663 0.42663 0.28591 1.00000
  Sm2 Sm 0.64072 0.14072 0.71409 1.00000
  Sm3 Sm 0.07337 0.57337 0.71409 1.00000
  Sm4 Sm 0.14072 0.07337 0.71409 1.00000
  Sm5 Sm 0.57337 0.64072 0.71409 1.00000
  Sm6 Sm 0.85928 0.92663 0.28591 1.00000
  Sm7 Sm 0.42663 0.35928 0.28591 1.00000
  Sm8 Sm 0.35928 0.85928 0.28591 1.00000
  Sm9 Sm 0.50000 0.50000 0.00000 1.00000
  Sm10 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.25000 0.25000 0.50000 1.00000
  Dy2 Dy 0.75000 0.75000 0.50000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
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