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Nd3Pu(PRu)8

Alexandria ALEX

Alex-ID: agm021019229 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd3Pu(PRu)8
Alex-ID
agm021019229
Elements
4
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
329.40
ų
Cell a
4.0675
Å
Cell b
4.0675
Å
Cell c
19.9101
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Pu(PRu)8
Nd
3.00 · 15.0%
Pu
1.00 · 5.0%
P
8.00 · 40.0%
Ru
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9759
eV/atom
Corrected total energy
-165.6529
eV
Raw total energy
-165.6529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
16.8171
Total magnetisation
5.6387
μB

Additional Information

Prototype ID

AB3C8D8_2_spg123

Decomposition

Nd3Pu(PRu)8

Computed at

2025-01-29 05:47:13

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: agm021019229).

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 agm021019229
data_agm021019229
_cell_length_a     4.06749
_cell_length_b     4.06749
_cell_length_c     19.91013
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.40323
_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 0.50000 0.50000 0.24866 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.75134 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  P1 P 0.00000 0.00000 0.18394 1.00000
  P2 P 0.50000 0.50000 0.43352 1.00000
  P3 P 0.00000 0.00000 0.68591 1.00000
  P4 P 0.50000 0.50000 0.93640 1.00000
  P5 P 0.50000 0.50000 0.06360 1.00000
  P6 P 0.00000 0.00000 0.31409 1.00000
  P7 P 0.50000 0.50000 0.56648 1.00000
  P8 P 0.00000 0.00000 0.81606 1.00000
  Ru1 Ru 0.50000 0.00000 0.12363 1.00000
  Ru2 Ru 0.00000 0.50000 0.37428 1.00000
  Ru3 Ru 0.50000 0.00000 0.62572 1.00000
  Ru4 Ru 0.00000 0.50000 0.87637 1.00000
  Ru5 Ru 0.00000 0.50000 0.12363 1.00000
  Ru6 Ru 0.50000 0.00000 0.37428 1.00000
  Ru7 Ru 0.00000 0.50000 0.62572 1.00000
  Ru8 Ru 0.50000 0.00000 0.87637 1.00000
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