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Nd4PuO10

Alexandria ALEX

Alex-ID: agm005995007 · Space group: I4/m (#87)

Basic Information

Formula
Nd4PuO10
Alex-ID
agm005995007
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
209.66
ų
Cell a
5.5610
Å
Cell b
6.7404
Å
Cell c
6.7404
Å
α angle
80.20
°
β angle
65.64
°
γ angle
65.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4PuO10
Nd
4.00 · 26.7%
Pu
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
-3.3759
eV/atom
Corrected total energy
-133.6413
eV
Raw total energy
-126.6184
eV

Electronic Structure

Indirect band gap
0.1999
eV
Direct band gap
0.1999
eV
DOS at Fermi level
0.1915
Total magnetisation
-0.0938
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

NdPuO5 Nd6PuO12 NdO2

Computed at

2023-08-08 10:15:45.296631

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: agm005995007).

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 agm005995007
data_agm005995007
_cell_length_a     5.56100
_cell_length_b     6.74043
_cell_length_c     6.74043
_cell_angle_alpha  80.20257
_cell_angle_beta   65.63732
_cell_angle_gamma  65.63733
_cell_volume       209.66168
_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 0.40227 0.79353 0.40192 1.00000
  Nd2 Nd 0.80420 0.59808 0.79353 1.00000
  Nd3 Nd 0.19580 0.40192 0.20647 1.00000
  Nd4 Nd 0.59773 0.20647 0.59808 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.67884 0.27573 0.91428 1.00000
  O3 O 0.04543 0.08572 0.27573 1.00000
  O4 O 0.40688 0.91428 0.72427 1.00000
  O5 O 0.86885 0.72427 0.08572 1.00000
  O6 O 0.32116 0.72427 0.08572 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.13115 0.27573 0.91428 1.00000
  O9 O 0.59312 0.08572 0.27573 1.00000
  O10 O 0.95457 0.91428 0.72427 1.00000
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