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Dy2PaRu3

Alexandria ALEX

Alex-ID: agm018993424 · Space group: Cmmm (#65)

Basic Information

Formula
Dy2PaRu3
Alex-ID
agm018993424
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
240.61
ų
Cell a
7.6341
Å
Cell b
7.6341
Å
Cell c
6.8123
Å
α angle
89.84
°
β angle
90.16
°
γ angle
142.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2PaRu3
Dy
4.00 · 33.3%
Pa
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-0.4861
eV/atom
Corrected total energy
-98.9009
eV
Raw total energy
-98.9009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
6.6143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Dy2PaRu3

Computed at

2025-04-15 08:58:40

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: agm018993424).

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 agm018993424
data_agm018993424
_cell_length_a     7.63411
_cell_length_b     7.63411
_cell_length_c     6.81235
_cell_angle_alpha  89.83678
_cell_angle_beta   90.16322
_cell_angle_gamma  142.69549
_cell_volume       240.61409
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.66480 0.33520 0.49991 1.00000
  Dy4 Dy 0.33520 0.66480 0.50009 1.00000
  Pa1 Pa 0.66433 0.33567 0.00015 1.00000
  Pa2 Pa 0.33567 0.66433 0.99985 1.00000
  Ru1 Ru 0.17330 0.82670 0.77290 1.00000
  Ru2 Ru 0.49948 0.50052 0.23375 1.00000
  Ru3 Ru 0.82670 0.17330 0.22710 1.00000
  Ru4 Ru 0.17316 0.82684 0.22731 1.00000
  Ru5 Ru 0.82684 0.17316 0.77269 1.00000
  Ru6 Ru 0.50052 0.49948 0.76625 1.00000
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