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Pr2Sm7Dy2

Alexandria ALEX

Alex-ID: agm003319682 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm7Dy2
Alex-ID
agm003319682
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.82
ų
Cell a
10.0785
Å
Cell b
6.3731
Å
Cell c
6.3731
Å
α angle
113.16
°
β angle
91.72
°
γ angle
91.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm7Dy2
Pr
2.00 · 18.2%
Sm
7.00 · 63.6%
Dy
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
0.1052
eV/atom
Corrected total energy
-50.6832
eV
Raw total energy
-50.6832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2356
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C7_247_spg12

Decomposition

SmDy5 Pr3SmDy4 PrSm4

Computed at

2022-01-22 12:38:29.576553

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: agm003319682).

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 agm003319682
data_agm003319682
_cell_length_a     10.07847
_cell_length_b     6.37313
_cell_length_c     6.37313
_cell_angle_alpha  113.15540
_cell_angle_beta   91.72321
_cell_angle_gamma  91.72321
_cell_volume       375.81713
_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 0.71261 0.29408 0.29408 1.00000
  Pr2 Pr 0.28739 0.70592 0.70592 1.00000
  Sm1 Sm 0.14707 0.17061 0.57918 1.00000
  Sm2 Sm 0.85293 0.42082 0.82939 1.00000
  Sm3 Sm 0.85293 0.82939 0.42082 1.00000
  Sm4 Sm 0.14707 0.57918 0.17061 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Sm6 Sm 0.63621 0.81460 0.81460 1.00000
  Sm7 Sm 0.36379 0.18540 0.18540 1.00000
  Dy1 Dy 0.50000 0.27154 0.72846 1.00000
  Dy2 Dy 0.50000 0.72846 0.27154 1.00000
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