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Pm3Nd5Ru

Alexandria ALEX

Alex-ID: agm072238871 · Space group: P1 (#1)

Basic Information

Formula
Pm3Nd5Ru
Alex-ID
agm072238871
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
304.62
ų
Cell a
6.2189
Å
Cell b
6.4984
Å
Cell c
7.5379
Å
α angle
89.99
°
β angle
90.08
°
γ angle
90.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd5Ru
Pm
3.00 · 33.3%
Nd
5.00 · 55.6%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.0254
eV/atom
Corrected total energy
-47.6178
eV
Raw total energy
-47.6177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
13.0258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_347_spg8

Decomposition

Pm5Ru2 Pm2Nd Nd

Computed at

2024-09-24 20:48:07.631895

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: agm072238871).

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 agm072238871
data_agm072238871
_cell_length_a     6.21890
_cell_length_b     6.49839
_cell_length_c     7.53785
_cell_angle_alpha  89.98600
_cell_angle_beta   90.08329
_cell_angle_gamma  90.45524
_cell_volume       304.61613
_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 0.67302 0.49344 0.97572 1.00000
  Pm2 Pm 0.68617 0.48630 0.47649 1.00000
  Pm3 Pm 0.66715 0.97707 0.71279 1.00000
  Nd1 Nd 0.66599 0.97651 0.23953 1.00000
  Nd2 Nd 0.16944 0.80683 0.47600 1.00000
  Nd3 Nd 0.18881 0.31560 0.71209 1.00000
  Nd4 Nd 0.18894 0.31633 0.23908 1.00000
  Nd5 Nd 0.18344 0.79820 0.97498 1.00000
  Ru1 Ru 0.92645 0.14654 0.97519 1.00000
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