Navigation

HEAS Data Platform · Materials Science Database

NdPuOs

Alexandria ALEX

Alex-ID: agm005652263 · Space group: C2/m (#12)

Basic Information

Formula
NdPuOs
Alex-ID
agm005652263
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.56
ų
Cell a
4.3027
Å
Cell b
6.2787
Å
Cell c
11.8367
Å
α angle
97.43
°
β angle
90.00
°
γ angle
110.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPuOs
Nd
4.00 · 33.3%
Pu
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-0.0348
eV/atom
Corrected total energy
-121.7535
eV
Raw total energy
-121.7535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
28.4011
Total magnetisation
20.5775
μB

Additional Information

Prototype ID

ABC_7753_spg12

Decomposition

Nd2PuOs2 Pu

Computed at

2023-06-18 02:51:34.470558

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: agm005652263).

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 agm005652263
data_agm005652263
_cell_length_a     4.30265
_cell_length_b     6.27875
_cell_length_c     11.83673
_cell_angle_alpha  97.42776
_cell_angle_beta   90.00061
_cell_angle_gamma  110.03747
_cell_volume       297.55835
_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 0.91606 0.83212 0.34863 1.00000
  Nd2 Nd 0.58839 0.17679 0.17708 1.00000
  Nd3 Nd 0.41161 0.82321 0.82292 1.00000
  Nd4 Nd 0.08394 0.16788 0.65137 1.00000
  Pu1 Pu 0.78503 0.57006 0.60998 1.00000
  Pu2 Pu 0.14163 0.28325 0.94874 1.00000
  Pu3 Pu 0.21497 0.42994 0.39002 1.00000
  Pu4 Pu 0.85837 0.71675 0.05126 1.00000
  Os1 Os 0.59080 0.18160 0.43947 1.00000
  Os2 Os 0.27318 0.54637 0.16034 1.00000
  Os3 Os 0.40920 0.81840 0.56053 1.00000
  Os4 Os 0.72682 0.45363 0.83966 1.00000
Get direct link