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Nd5PuIn6

Alexandria ALEX

Alex-ID: agm006115903 · Space group: Immm (#71)

Basic Information

Formula
Nd5PuIn6
Alex-ID
agm006115903
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
346.20
ų
Cell a
5.4659
Å
Cell b
7.7258
Å
Cell c
9.4660
Å
α angle
114.09
°
β angle
106.77
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5PuIn6
In
6.00 · 50.0%
Nd
5.00 · 41.7%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.4007
eV/atom
Corrected total energy
-59.6198
eV
Raw total energy
-59.6198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
13.3209
Total magnetisation
5.7875
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Nd3In5 Pu NdIn

Computed at

2023-08-28 21:49:17.575182

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: agm006115903).

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 agm006115903
data_agm006115903
_cell_length_a     5.46594
_cell_length_b     7.72577
_cell_length_c     9.46597
_cell_angle_alpha  114.09120
_cell_angle_beta   106.76710
_cell_angle_gamma  90.01880
_cell_volume       346.19889
_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
  In1 In 0.83309 0.58174 0.66618 1.00000
  In2 In 0.83306 0.08432 0.66618 1.00000
  In3 In 0.50000 0.74788 0.00005 1.00000
  In4 In 0.50000 0.25212 0.99995 1.00000
  In5 In 0.16694 0.91568 0.33382 1.00000
  In6 In 0.16691 0.41826 0.33382 1.00000
  Nd1 Nd 0.66343 0.16360 0.32701 1.00000
  Nd2 Nd 0.33222 0.33214 0.66440 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.66778 0.66786 0.33560 1.00000
  Nd5 Nd 0.33657 0.83640 0.67299 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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