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Y3Np(ScRu3)2

Alexandria ALEX

Alex-ID: agm048952973 · Space group: Cmmm (#65)

Basic Information

Formula
Y3Np(ScRu3)2
Alex-ID
agm048952973
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
222.70
ų
Cell a
7.3975
Å
Cell b
7.3975
Å
Cell c
6.7452
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Np(ScRu3)2
Y
3.00 · 25.0%
Np
1.00 · 8.3%
Sc
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.4070
eV/atom
Corrected total energy
-105.5315
eV
Raw total energy
-105.5314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
9.5918
Total magnetisation
1.7148
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

NpSc5Ru6 YRu2 Y2Ru Y2NpRu3

Computed at

2025-04-01 18:50:35

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: agm048952973).

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 agm048952973
data_agm048952973
_cell_length_a     7.39749
_cell_length_b     7.39749
_cell_length_c     6.74522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.89107
_cell_volume       222.70074
_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
  Y1 Y 0.33226 0.66774 0.50000 1.00000
  Y2 Y 0.66774 0.33226 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.67187 0.32813 0.00000 1.00000
  Sc2 Sc 0.32813 0.67187 0.00000 1.00000
  Ru1 Ru 0.83978 0.16022 0.22643 1.00000
  Ru2 Ru 0.50000 0.50000 0.77769 1.00000
  Ru3 Ru 0.16022 0.83978 0.77357 1.00000
  Ru4 Ru 0.16022 0.83978 0.22643 1.00000
  Ru5 Ru 0.50000 0.50000 0.22231 1.00000
  Ru6 Ru 0.83978 0.16022 0.77357 1.00000
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