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Pm6Nd2Ru

Alexandria ALEX

Alex-ID: agm003488045 · Space group: Cmmm (#65)

Basic Information

Formula
Pm6Nd2Ru
Alex-ID
agm003488045
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
299.74
ų
Cell a
3.6071
Å
Cell b
9.3860
Å
Cell c
10.0203
Å
α angle
117.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Nd2Ru
Pm
6.00 · 66.7%
Nd
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2379
eV/atom
Formation energy
0.1401
eV/atom
Corrected total energy
-46.0635
eV
Raw total energy
-46.0635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
12.2388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_672_spg65

Decomposition

Pm5Ru2 Pm2Nd Nd

Computed at

2022-03-10 17:10:08.970061

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: agm003488045).

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 agm003488045
data_agm003488045
_cell_length_a     3.60706
_cell_length_b     9.38595
_cell_length_c     10.02031
_cell_angle_alpha  117.92701
_cell_angle_beta   89.99925
_cell_angle_gamma  90.00000
_cell_volume       299.73761
_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 0.00000 0.33134 0.33232 1.00000
  Pm2 Pm 1.00000 0.99903 0.66768 1.00000
  Pm3 Pm 1.00000 0.66866 0.66768 1.00000
  Pm4 Pm 0.50000 0.23156 1.00000 1.00000
  Pm5 Pm 0.00000 0.00097 0.33232 1.00000
  Pm6 Pm 0.50000 0.76844 0.00000 1.00000
  Nd1 Nd 0.50000 0.66946 0.33891 1.00000
  Nd2 Nd 0.50000 0.33054 0.66109 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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