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Pm3(SmDy2)2

Alexandria ALEX

Alex-ID: agm003333600 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(SmDy2)2
Alex-ID
agm003333600
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.81
ų
Cell a
5.0834
Å
Cell b
8.0336
Å
Cell c
8.0480
Å
α angle
107.48
°
β angle
108.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(SmDy2)2
Pm
3.00 · 33.3%
Sm
2.00 · 22.2%
Dy
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-41.9493
eV
Raw total energy
-41.9493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_37_spg12

Decomposition

PmSm3Dy4 Pm3Sm2Dy Pm3SmDy4

Computed at

2022-01-30 00:35:25.144313

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: agm003333600).

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 agm003333600
data_agm003333600
_cell_length_a     5.08343
_cell_length_b     8.03365
_cell_length_c     8.04801
_cell_angle_alpha  107.48081
_cell_angle_beta   108.41028
_cell_angle_gamma  90.00000
_cell_volume       295.80669
_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
  Pm1 Pm 0.88883 0.33493 0.77766 1.00000
  Pm2 Pm 0.11117 0.66507 0.22234 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33325 0.99936 0.66650 1.00000
  Sm2 Sm 0.66675 0.00064 0.33350 1.00000
  Dy1 Dy 0.55659 0.33461 0.11318 1.00000
  Dy2 Dy 0.77812 0.66554 0.55623 1.00000
  Dy3 Dy 0.44341 0.66539 0.88682 1.00000
  Dy4 Dy 0.22188 0.33446 0.44377 1.00000
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