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Nd2PuOs2

Alexandria ALEX

Alex-ID: agm014722101 · Space group: Immm (#71)

Basic Information

Formula
Nd2PuOs2
Alex-ID
agm014722101
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
119.01
ų
Cell a
4.2826
Å
Cell b
5.7499
Å
Cell c
6.0171
Å
α angle
118.53
°
β angle
110.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2PuOs2
Nd
2.00 · 40.0%
Pu
1.00 · 20.0%
Os
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1448
eV/atom
Corrected total energy
-47.0602
eV
Raw total energy
-47.0602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
6.1762
Total magnetisation
4.4891
μB

Additional Information

Prototype ID

AB2C2_528_spg12

Decomposition

Nd2PuOs2

Computed at

2025-04-14 12:03:54

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: agm014722101).

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 agm014722101
data_agm014722101
_cell_length_a     4.28260
_cell_length_b     5.74986
_cell_length_c     6.01711
_cell_angle_alpha  118.53047
_cell_angle_beta   110.85872
_cell_angle_gamma  89.99917
_cell_volume       119.00506
_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 0.69693 0.69700 0.89415 1.00000
  Nd2 Nd 0.30307 0.30300 0.10585 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.99973 0.26717 0.49954 1.00000
  Os2 Os 0.00027 0.73283 0.50046 1.00000
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