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Pm2Sm4Dy3

Alexandria ALEX

Alex-ID: agm003333596 · Space group: P3m1 (#156)

Basic Information

Formula
Pm2Sm4Dy3
Alex-ID
agm003333596
Elements
3
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
303.62
ų
Cell a
3.6225
Å
Cell b
3.6225
Å
Cell c
26.7162
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm4Dy3
Pm
2.00 · 22.2%
Sm
4.00 · 44.4%
Dy
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
0.0559
eV/atom
Corrected total energy
-41.7031
eV
Raw total energy
-41.7031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
16.7908
Total magnetisation
0.0099
μB

Additional Information

Prototype ID

A2B3C4_294_spg156

Decomposition

PmSm3Dy4 Pm3Sm2Dy Sm

Computed at

2022-02-02 02:57:10.140527

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: agm003333596).

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 agm003333596
data_agm003333596
_cell_length_a     3.62254
_cell_length_b     3.62254
_cell_length_c     26.71622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       303.62075
_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 0.66667 0.33333 0.08732 1.00000
  Pm2 Pm 0.66667 0.33333 0.87180 1.00000
  Sm1 Sm 0.00000 0.00000 0.54443 1.00000
  Sm2 Sm 0.66667 0.33333 0.43404 1.00000
  Sm3 Sm 0.66667 0.33333 0.21982 1.00000
  Sm4 Sm 0.00000 0.00000 0.76060 1.00000
  Dy1 Dy 0.00000 0.00000 0.98162 1.00000
  Dy2 Dy 0.00000 0.00000 0.32493 1.00000
  Dy3 Dy 0.66667 0.33333 0.65259 1.00000
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