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Pm2DySc

Alexandria ALEX

Alex-ID: agm005587939 · Space group: Pmmn (#59)

Basic Information

Formula
Pm2DySc
Alex-ID
agm005587939
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
251.06
ų
Cell a
3.3768
Å
Cell b
5.6883
Å
Cell c
13.0702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2DySc
Pm
4.00 · 50.0%
Dy
2.00 · 25.0%
Sc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1952
eV/atom
Formation energy
0.1929
eV/atom
Corrected total energy
-39.3301
eV
Raw total energy
-39.3301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7162
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

ABC2_4583_spg31

Decomposition

Pm3Dy5 Pm Sc

Computed at

2023-07-13 11:33:05.539018

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: agm005587939).

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 agm005587939
data_agm005587939
_cell_length_a     3.37680
_cell_length_b     5.68834
_cell_length_c     13.07019
_cell_angle_alpha  90.00017
_cell_angle_beta   90.00002
_cell_angle_gamma  90.00000
_cell_volume       251.05712
_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 0.75000 0.75000 0.18588 1.00000
  Pm2 Pm 0.25000 0.25000 0.81412 1.00000
  Pm3 Pm 0.75000 0.25000 0.30739 1.00000
  Pm4 Pm 0.25000 0.75000 0.69261 1.00000
  Dy1 Dy 0.25000 0.75000 0.43046 1.00000
  Dy2 Dy 0.75000 0.25000 0.56954 1.00000
  Sc1 Sc 0.75000 0.25000 0.04071 1.00000
  Sc2 Sc 0.25000 0.75000 0.95929 1.00000
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