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Pm3NdRu2

Alexandria ALEX

Alex-ID: agm040777780 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Pm3NdRu2
Alex-ID
agm040777780
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
311.25
ų
Cell a
4.9079
Å
Cell b
7.3482
Å
Cell c
8.6304
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3NdRu2
Pm
6.00 · 50.0%
Nd
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.2085
eV/atom
Corrected total energy
-77.6537
eV
Raw total energy
-77.6537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0507
eV
DOS at Fermi level
7.6328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2738_spg12

Decomposition

Nd7Ru3 Pm5Ru2 PmRu2

Computed at

2025-04-15 08:44:23

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: agm040777780).

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 agm040777780
data_agm040777780
_cell_length_a     4.90791
_cell_length_b     7.34819
_cell_length_c     8.63038
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.24852
_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 0.47851 0.08524 1.00000
  Pm2 Pm 0.00000 0.97851 0.91476 1.00000
  Pm3 Pm 0.50000 0.63865 0.83797 1.00000
  Pm4 Pm 0.50000 0.13865 0.16203 1.00000
  Pm5 Pm 0.00000 0.36189 0.66327 1.00000
  Pm6 Pm 0.00000 0.86189 0.33673 1.00000
  Nd1 Nd 0.50000 0.52127 0.41421 1.00000
  Nd2 Nd 0.50000 0.02127 0.58579 1.00000
  Ru1 Ru 0.50000 0.74911 0.16202 1.00000
  Ru2 Ru 0.50000 0.24911 0.83798 1.00000
  Ru3 Ru 0.00000 0.25136 0.33633 1.00000
  Ru4 Ru 0.00000 0.75136 0.66367 1.00000
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