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Pm3DyRu3

Alexandria ALEX

Alex-ID: agm003544360 · Space group: Cmmm (#65)

Basic Information

Formula
Pm3DyRu3
Alex-ID
agm003544360
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
330.73
ų
Cell a
6.9477
Å
Cell b
6.9477
Å
Cell c
6.8533
Å
α angle
90.02
°
β angle
90.02
°
γ angle
88.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3DyRu3
Pm
6.00 · 42.9%
Dy
2.00 · 14.3%
Ru
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.2097
eV/atom
Corrected total energy
-96.3014
eV
Raw total energy
-96.3014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
7.9388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Dy4Ru3 Pm5Ru2 DyRu2

Computed at

2022-04-04 06:33:20.617703

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: agm003544360).

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 agm003544360
data_agm003544360
_cell_length_a     6.94770
_cell_length_b     6.94770
_cell_length_c     6.85330
_cell_angle_alpha  90.01787
_cell_angle_beta   90.01787
_cell_angle_gamma  88.74186
_cell_volume       330.73290
_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 0.75104 0.75104 0.49951 1.00000
  Pm2 Pm 0.24670 0.75330 0.50000 1.00000
  Pm3 Pm 0.75330 0.24670 0.50000 1.00000
  Pm4 Pm 0.25913 0.74087 0.00000 1.00000
  Pm5 Pm 0.74087 0.25913 0.00000 1.00000
  Pm6 Pm 0.24896 0.24896 0.50049 1.00000
  Dy1 Dy 0.76620 0.76620 0.99956 1.00000
  Dy2 Dy 0.23380 0.23380 0.00044 1.00000
  Ru1 Ru 0.99998 0.99998 0.24788 1.00000
  Ru2 Ru 0.99997 0.50002 0.75320 1.00000
  Ru3 Ru 0.50002 0.99997 0.75320 1.00000
  Ru4 Ru 0.00003 0.49998 0.24680 1.00000
  Ru5 Ru 0.49998 0.00003 0.24680 1.00000
  Ru6 Ru 0.00002 0.00002 0.75212 1.00000
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