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Pr6Nd2Ru

Alexandria ALEX

Alex-ID: agm003488043 · Space group: Cmmm (#65)

Basic Information

Formula
Pr6Nd2Ru
Alex-ID
agm003488043
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
320.25
ų
Cell a
3.7764
Å
Cell b
9.4584
Å
Cell c
10.1369
Å
α angle
117.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Nd2Ru
Pr
6.00 · 66.7%
Nd
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2370
eV/atom
Formation energy
0.1557
eV/atom
Corrected total energy
-46.1227
eV
Raw total energy
-46.1227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
13.8807
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_672_spg65

Decomposition

Pr5Ru2 Nd5Ru2 Pr

Computed at

2022-04-25 14:43:55.315190

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: agm003488043).

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 agm003488043
data_agm003488043
_cell_length_a     3.77636
_cell_length_b     9.45841
_cell_length_c     10.13691
_cell_angle_alpha  117.81062
_cell_angle_beta   89.99843
_cell_angle_gamma  90.00001
_cell_volume       320.25217
_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
  Pr1 Pr 0.99998 0.33279 0.33431 1.00000
  Pr2 Pr 0.00002 0.99849 0.66569 1.00000
  Pr3 Pr 0.00002 0.66721 0.66569 1.00000
  Pr4 Pr 0.50000 0.21600 1.00000 1.00000
  Pr5 Pr 0.99998 0.00151 0.33431 1.00000
  Pr6 Pr 0.50000 0.78400 0.00000 1.00000
  Nd1 Nd 0.50003 0.67291 0.34580 1.00000
  Nd2 Nd 0.49997 0.32709 0.65420 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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