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Nd(P2Ru3)2

Alexandria ALEX

Alex-ID: agm026577992 · Space group: P-6m2 (#187)

Basic Information

Formula
Nd(P2Ru3)2
Alex-ID
agm026577992
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
158.59
ų
Cell a
6.9621
Å
Cell b
6.9621
Å
Cell c
3.7779
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(P2Ru3)2
Nd
1.00 · 9.1%
P
4.00 · 36.4%
Ru
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.7255
eV/atom
Corrected total energy
-90.0472
eV
Raw total energy
-90.0472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_74_spg38

Decomposition

Nd(PRu)2 PRu Nd2P7Ru12

Computed at

2024-10-25 23:16:43.008422

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: agm026577992).

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 agm026577992
data_agm026577992
_cell_length_a     6.96213
_cell_length_b     6.96213
_cell_length_c     3.77789
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       158.58563
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  P1 P 0.80786 0.19214 0.00000 1.00000
  P2 P 0.38427 0.19214 0.00000 1.00000
  P3 P 0.80786 0.61573 0.00000 1.00000
  P4 P 0.33333 0.66667 0.50000 1.00000
  Ru1 Ru 0.53473 0.46527 0.50000 1.00000
  Ru2 Ru 0.59895 0.79947 0.00000 1.00000
  Ru3 Ru 0.53473 0.06947 0.50000 1.00000
  Ru4 Ru 0.93053 0.46527 0.50000 1.00000
  Ru5 Ru 0.20053 0.40105 0.00000 1.00000
  Ru6 Ru 0.20053 0.79947 0.00000 1.00000
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