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Pr12Sm2Dy7

Alexandria ALEX

Alex-ID: agm005671391 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Pr12Sm2Dy7
Alex-ID
agm005671391
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
724.57
ų
Cell a
3.6081
Å
Cell b
15.2278
Å
Cell c
15.2278
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Sm2Dy7
Pr
12.00 · 57.1%
Sm
2.00 · 9.5%
Dy
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
0.0483
eV/atom
Corrected total energy
-98.0661
eV
Raw total energy
-98.0661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.3119
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B7C12_15_spg174

Decomposition

Pr3SmDy4 PrSm4 Pr

Computed at

2023-06-21 08:50:50.869050

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: agm005671391).

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 agm005671391
data_agm005671391
_cell_length_a     3.60808
_cell_length_b     15.22780
_cell_length_c     15.22780
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       724.57160
_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 0.86928 0.58726 1.00000
  Pr2 Pr 0.50000 0.71798 0.13072 1.00000
  Pr3 Pr 0.50000 0.41274 0.28202 1.00000
  Pr4 Pr 0.50000 0.26835 0.83802 1.00000
  Pr5 Pr 0.50000 0.56967 0.73165 1.00000
  Pr6 Pr 0.50000 0.16198 0.43033 1.00000
  Pr7 Pr 0.00000 0.08052 0.59552 1.00000
  Pr8 Pr 0.00000 0.51500 0.91948 1.00000
  Pr9 Pr 0.00000 0.40448 0.48500 1.00000
  Pr10 Pr 0.00000 0.79393 0.74902 1.00000
  Pr11 Pr 0.00000 0.95509 0.20607 1.00000
  Pr12 Pr 0.00000 0.25098 0.04491 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.66667 0.33333 1.00000
  Dy1 Dy 0.00000 0.33333 0.66667 1.00000
  Dy2 Dy 0.00000 0.04579 0.81158 1.00000
  Dy3 Dy 0.00000 0.76578 0.95421 1.00000
  Dy4 Dy 0.00000 0.18842 0.23422 1.00000
  Dy5 Dy 0.50000 0.62170 0.51997 1.00000
  Dy6 Dy 0.50000 0.89827 0.37830 1.00000
  Dy7 Dy 0.50000 0.48003 0.10173 1.00000
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