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Np3U5Os

Alexandria ALEX

Alex-ID: agm072491387 · Space group: P1 (#1)

Basic Information

Formula
Np3U5Os
Alex-ID
agm072491387
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
177.15
ų
Cell a
3.3668
Å
Cell b
7.8478
Å
Cell c
8.2113
Å
α angle
125.03
°
β angle
89.10
°
γ angle
87.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3U5Os
Np
3.00 · 33.3%
U
5.00 · 55.6%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
0.0629
eV/atom
Corrected total energy
-105.9265
eV
Raw total energy
-105.9265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1076_spg8

Decomposition

U2Os Np U

Computed at

2024-09-24 21:05:02.728832

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: agm072491387).

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 agm072491387
data_agm072491387
_cell_length_a     3.36684
_cell_length_b     7.84779
_cell_length_c     8.21133
_cell_angle_alpha  125.02672
_cell_angle_beta   89.10224
_cell_angle_gamma  87.01696
_cell_volume       177.15045
_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
  Np1 Np 0.63259 0.78888 0.69381 1.00000
  Np2 Np 0.11925 0.90465 0.56146 1.00000
  Np3 Np 0.91131 0.16617 0.48010 1.00000
  U1 U 0.53967 0.41786 0.40450 1.00000
  U2 U 0.20648 0.49869 0.79222 1.00000
  U3 U 0.91238 0.61435 0.21064 1.00000
  U4 U 0.56864 0.29134 0.90954 1.00000
  U5 U 0.59294 0.88969 0.16193 1.00000
  Os1 Os 0.08925 0.10108 0.04394 1.00000
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