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Pm4Dy3Sc

Alexandria ALEX

Alex-ID: agm005995723 · Space group: Immm (#71)

Basic Information

Formula
Pm4Dy3Sc
Alex-ID
agm005995723
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
262.22
ų
Cell a
3.6576
Å
Cell b
5.4381
Å
Cell c
13.5830
Å
α angle
101.55
°
β angle
97.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Dy3Sc
Sc
1.00 · 12.5%
Dy
3.00 · 37.5%
Pm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1570
eV/atom
Formation energy
0.1535
eV/atom
Corrected total energy
-37.9173
eV
Raw total energy
-37.9173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
13.0715
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C4_369_spg71

Decomposition

Pm3Dy5 Pm Sc

Computed at

2023-10-05 07:53:23.217480

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: agm005995723).

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 agm005995723
data_agm005995723
_cell_length_a     3.65755
_cell_length_b     5.43811
_cell_length_c     13.58300
_cell_angle_alpha  101.54754
_cell_angle_beta   97.68824
_cell_angle_gamma  89.99999
_cell_volume       262.22071
_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 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.14063 0.14090 0.28180 1.00000
  Dy3 Dy 0.85937 0.85910 0.71820 1.00000
  Pm1 Pm 0.40428 0.40467 0.80934 1.00000
  Pm2 Pm 0.59572 0.59533 0.19066 1.00000
  Pm3 Pm 0.71711 0.71822 0.43645 1.00000
  Pm4 Pm 0.28289 0.28178 0.56355 1.00000
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