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Pm2Dy8Sc3

Alexandria ALEX

Alex-ID: agm005606807 · Space group: P-1 (#2)

Basic Information

Formula
Pm2Dy8Sc3
Alex-ID
agm005606807
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
392.62
ų
Cell a
6.0659
Å
Cell b
6.0550
Å
Cell c
11.0267
Å
α angle
79.55
°
β angle
89.94
°
γ angle
99.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy8Sc3
Pm
2.00 · 15.4%
Dy
8.00 · 61.5%
Sc
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
0.0459
eV/atom
Corrected total energy
-64.7297
eV
Raw total energy
-64.7297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.6181
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

Pm2Dy7 PmDy8 Sc

Computed at

2023-06-16 08:31:58.941771

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: agm005606807).

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 agm005606807
data_agm005606807
_cell_length_a     6.06594
_cell_length_b     6.05497
_cell_length_c     11.02672
_cell_angle_alpha  79.55363
_cell_angle_beta   89.94344
_cell_angle_gamma  99.50156
_cell_volume       392.62476
_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 0.76913 0.61579 0.53937 1.00000
  Pm2 Pm 0.23087 0.38421 0.46063 1.00000
  Dy1 Dy 0.08301 0.45846 0.14690 1.00000
  Dy2 Dy 0.91699 0.54154 0.85310 1.00000
  Dy3 Dy 0.15983 0.92349 0.29892 1.00000
  Dy4 Dy 0.84017 0.07651 0.70108 1.00000
  Dy5 Dy 0.30739 0.84664 0.62220 1.00000
  Dy6 Dy 0.37839 0.30727 0.78022 1.00000
  Dy7 Dy 0.62161 0.69273 0.21978 1.00000
  Dy8 Dy 0.69261 0.15336 0.37780 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.53935 0.22606 0.07296 1.00000
  Sc3 Sc 0.46065 0.77394 0.92704 1.00000
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