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PmNd12Ru7

Alexandria ALEX

Alex-ID: agm003701892 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
PmNd12Ru7
Alex-ID
agm003701892
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
590.82
ų
Cell a
8.8669
Å
Cell b
8.8669
Å
Cell c
8.8669
Å
α angle
106.33
°
β angle
106.33
°
γ angle
106.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd12Ru7
Pm
1.00 · 5.0%
Nd
12.00 · 60.0%
Ru
7.00 · 35.0%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-0.0780
eV/atom
Corrected total energy
-128.5101
eV
Raw total energy
-128.5101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Nd7Ru3 Pm5Ru2 PmRu2

Computed at

2022-04-13 21:33:05.521117

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: agm003701892).

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 agm003701892
data_agm003701892
_cell_length_a     8.86687
_cell_length_b     8.86687
_cell_length_c     8.86687
_cell_angle_alpha  106.33295
_cell_angle_beta   106.33295
_cell_angle_gamma  106.33295
_cell_volume       590.81813
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.91833 0.28368 0.74576 1.00000
  Nd2 Nd 0.71632 0.25424 0.08167 1.00000
  Nd3 Nd 0.44475 0.15341 0.38174 1.00000
  Nd4 Nd 0.84659 0.61826 0.55525 1.00000
  Nd5 Nd 0.25424 0.08167 0.71632 1.00000
  Nd6 Nd 0.61826 0.55525 0.84659 1.00000
  Nd7 Nd 0.38174 0.44475 0.15341 1.00000
  Nd8 Nd 0.74576 0.91833 0.28368 1.00000
  Nd9 Nd 0.15341 0.38174 0.44475 1.00000
  Nd10 Nd 0.55525 0.84659 0.61826 1.00000
  Nd11 Nd 0.28368 0.74576 0.91833 1.00000
  Nd12 Nd 0.08167 0.71632 0.25424 1.00000
  Ru1 Ru 0.95833 0.61276 0.89954 1.00000
  Ru2 Ru 0.38724 0.10046 0.04167 1.00000
  Ru3 Ru 0.10046 0.04167 0.38724 1.00000
  Ru4 Ru 0.50000 0.50000 0.50000 1.00000
  Ru5 Ru 0.89954 0.95833 0.61276 1.00000
  Ru6 Ru 0.61276 0.89954 0.95833 1.00000
  Ru7 Ru 0.04167 0.38724 0.10046 1.00000
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