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Pr3Sm2Dy6Er

Alexandria ALEX

Alex-ID: agm004658317 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Sm2Dy6Er
Alex-ID
agm004658317
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.94
ų
Cell a
6.2376
Å
Cell b
6.2376
Å
Cell c
11.8719
Å
α angle
95.01
°
β angle
95.01
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm2Dy6Er
Pr
3.00 · 25.0%
Sm
2.00 · 16.7%
Dy
6.00 · 50.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
0.0190
eV/atom
Corrected total energy
-55.7558
eV
Raw total energy
-55.7558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
14.9442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Pr3SmDy4 Sm2DyEr6 PrSm4 SmDy5

Computed at

2022-06-28 21:42:33.482755

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: agm004658317).

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 agm004658317
data_agm004658317
_cell_length_a     6.23762
_cell_length_b     6.23762
_cell_length_c     11.87192
_cell_angle_alpha  95.01023
_cell_angle_beta   95.01023
_cell_angle_gamma  119.98500
_cell_volume       393.93954
_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 0.16668 0.83332 0.50000 1.00000
  Pr2 Pr 0.83332 0.16668 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.33350 0.66650 0.00000 1.00000
  Sm2 Sm 0.66650 0.33350 0.00000 1.00000
  Dy1 Dy 0.91768 0.58488 0.75310 1.00000
  Dy2 Dy 0.74966 0.74966 0.24706 1.00000
  Dy3 Dy 0.08232 0.41512 0.24690 1.00000
  Dy4 Dy 0.58488 0.91768 0.75310 1.00000
  Dy5 Dy 0.25034 0.25034 0.75294 1.00000
  Dy6 Dy 0.41512 0.08232 0.24690 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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