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Np2UGa2Ru5

Alexandria ALEX

Alex-ID: agm005134633 · Space group: P4/mbm (#127)

Basic Information

Formula
Np2UGa2Ru5
Alex-ID
agm005134633
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
351.63
ų
Cell a
3.5145
Å
Cell b
10.0026
Å
Cell c
10.0026
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2UGa2Ru5
Np
4.00 · 20.0%
U
2.00 · 10.0%
Ga
4.00 · 20.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1541
eV/atom
Formation energy
-0.1683
eV/atom
Corrected total energy
-182.5809
eV
Raw total energy
-182.5809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
43.5763
Total magnetisation
13.8853
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

UGa3Ru4 NpGaRu2 U2GaRu5 Np

Computed at

2022-07-14 20:32:25.674974

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: agm005134633).

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 agm005134633
data_agm005134633
_cell_length_a     3.51452
_cell_length_b     10.00258
_cell_length_c     10.00258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.63354
_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 0.00000 0.66732 0.16732 1.00000
  Np2 Np 0.00000 0.33268 0.83268 1.00000
  Np3 Np 0.00000 0.16732 0.33268 1.00000
  Np4 Np 0.00000 0.83268 0.66732 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.12891 0.62891 1.00000
  Ga2 Ga 0.00000 0.87109 0.37109 1.00000
  Ga3 Ga 0.00000 0.62891 0.87109 1.00000
  Ga4 Ga 0.00000 0.37109 0.12891 1.00000
  Ru1 Ru 0.50000 0.19925 0.07019 1.00000
  Ru2 Ru 0.50000 0.80075 0.92981 1.00000
  Ru3 Ru 0.50000 0.07019 0.80075 1.00000
  Ru4 Ru 0.50000 0.69925 0.42981 1.00000
  Ru5 Ru 0.50000 0.92981 0.19925 1.00000
  Ru6 Ru 0.50000 0.30075 0.57019 1.00000
  Ru7 Ru 0.50000 0.57019 0.69925 1.00000
  Ru8 Ru 0.50000 0.42981 0.30075 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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