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PmDy4Sc3

Alexandria ALEX

Alex-ID: agm006055152 · Space group: Immm (#71)

Basic Information

Formula
PmDy4Sc3
Alex-ID
agm006055152
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
234.58
ų
Cell a
3.3286
Å
Cell b
8.5833
Å
Cell c
8.5835
Å
α angle
81.55
°
β angle
78.88
°
γ angle
78.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy4Sc3
Sc
3.00 · 37.5%
Dy
4.00 · 50.0%
Pm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1840
eV/atom
Formation energy
0.1816
eV/atom
Corrected total energy
-40.7076
eV
Raw total energy
-40.7076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
17.1193
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4_380_spg71

Decomposition

Pm2Dy7 PmDy8 Sc

Computed at

2023-10-20 03:11:57

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: agm006055152).

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 agm006055152
data_agm006055152
_cell_length_a     3.32860
_cell_length_b     8.58335
_cell_length_c     8.58347
_cell_angle_alpha  81.55018
_cell_angle_beta   78.88237
_cell_angle_gamma  78.88436
_cell_volume       234.57863
_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
  Sc1 Sc 0.75957 0.24128 0.24131 1.00000
  Sc2 Sc 0.24043 0.75872 0.75869 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.63371 0.12129 0.61303 1.00000
  Dy2 Dy 0.36629 0.87871 0.38697 1.00000
  Dy3 Dy 0.36632 0.38697 0.87869 1.00000
  Dy4 Dy 0.63368 0.61303 0.12131 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
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