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Pm4SmDy3

Alexandria ALEX

Alex-ID: agm017276818 · Space group: C2/m (#12)

Basic Information

Formula
Pm4SmDy3
Alex-ID
agm017276818
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.85
ų
Cell a
12.2153
Å
Cell b
12.2153
Å
Cell c
6.2626
Å
α angle
75.16
°
β angle
104.84
°
γ angle
162.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4SmDy3
Pm
4.00 · 50.0%
Sm
1.00 · 12.5%
Dy
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.0013
eV/atom
Corrected total energy
-37.5478
eV
Raw total energy
-37.5478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
9.0266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_709_spg2

Decomposition

Pm3Sm2Dy Pm3SmDy4 Pm

Computed at

2025-02-28 15:25:09

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: agm017276818).

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 agm017276818
data_agm017276818
_cell_length_a     12.21533
_cell_length_b     12.21533
_cell_length_c     6.26261
_cell_angle_alpha  75.16245
_cell_angle_beta   104.83755
_cell_angle_gamma  162.93649
_cell_volume       264.85063
_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 0.37535 0.62465 0.71038 1.00000
  Pm2 Pm 0.62465 0.37535 0.28962 1.00000
  Pm3 Pm 0.25114 0.74886 0.24958 1.00000
  Pm4 Pm 0.74886 0.25114 0.75042 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.12392 0.87608 0.78921 1.00000
  Dy3 Dy 0.87608 0.12392 0.21079 1.00000
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