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Pr2Sm2Dy2Er

Alexandria ALEX

Alex-ID: agm025683033 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr2Sm2Dy2Er
Alex-ID
agm025683033
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.88
ų
Cell a
6.2404
Å
Cell b
6.2404
Å
Cell c
8.0749
Å
α angle
82.60
°
β angle
97.40
°
γ angle
131.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm2Dy2Er
Pr
2.00 · 28.6%
Sm
2.00 · 28.6%
Dy
2.00 · 28.6%
Er
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
0.0216
eV/atom
Corrected total energy
-32.6343
eV
Raw total energy
-32.6343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_70_spg2

Decomposition

Pr3SmDy4 Sm2DyEr6 PrSm4 Pr

Computed at

2025-05-08 06:24:17

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: agm025683033).

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 agm025683033
data_agm025683033
_cell_length_a     6.24041
_cell_length_b     6.24041
_cell_length_c     8.07490
_cell_angle_alpha  82.60054
_cell_angle_beta   97.39946
_cell_angle_gamma  131.57592
_cell_volume       232.88224
_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 0.28635 0.71365 0.35565 1.00000
  Pr2 Pr 0.71365 0.28635 0.64435 1.00000
  Sm1 Sm 0.42868 0.57132 0.78854 1.00000
  Sm2 Sm 0.57132 0.42868 0.21146 1.00000
  Dy1 Dy 0.85738 0.14262 0.07227 1.00000
  Dy2 Dy 0.14262 0.85738 0.92773 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
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