Navigation

HEAS Data Platform · Materials Science Database

Nd3Pu3Mn2

Alexandria ALEX

Alex-ID: agm009701422 · Space group: Pmmn (#59)

Basic Information

Formula
Nd3Pu3Mn2
Alex-ID
agm009701422
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
398.91
ų
Cell a
3.7757
Å
Cell b
8.4266
Å
Cell c
12.5382
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Pu3Mn2
Nd
6.00 · 37.5%
Pu
6.00 · 37.5%
Mn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2116
eV/atom
Formation energy
0.2116
eV/atom
Corrected total energy
-147.9177
eV
Raw total energy
-147.9177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
31.3637
Total magnetisation
1.1949
μB

Additional Information

Prototype ID

A2B3C3_123_spg63

Decomposition

Nd Pu Mn

Computed at

2024-03-30 03:20:30

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: agm009701422).

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 agm009701422
data_agm009701422
_cell_length_a     3.77566
_cell_length_b     8.42658
_cell_length_c     12.53823
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.91466
_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 0.34223 0.29271 1.00000
  Nd2 Nd 0.00000 0.65777 0.79271 1.00000
  Nd3 Nd 0.50000 0.34223 0.70729 1.00000
  Nd4 Nd 0.00000 0.65777 0.20729 1.00000
  Nd5 Nd 0.00000 0.60179 0.50000 1.00000
  Nd6 Nd 0.50000 0.39821 0.00000 1.00000
  Pu1 Pu 0.00000 0.98745 0.35536 1.00000
  Pu2 Pu 0.50000 0.01255 0.85536 1.00000
  Pu3 Pu 0.00000 0.98745 0.64464 1.00000
  Pu4 Pu 0.50000 0.01255 0.14464 1.00000
  Pu5 Pu 0.50000 0.15913 0.50000 1.00000
  Pu6 Pu 0.00000 0.84087 0.00000 1.00000
  Mn1 Mn 0.00000 0.16659 0.88573 1.00000
  Mn2 Mn 0.50000 0.83341 0.38573 1.00000
  Mn3 Mn 0.00000 0.16659 0.11427 1.00000
  Mn4 Mn 0.50000 0.83341 0.61427 1.00000
Get direct link