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NpZn2SnRu4

Alexandria ALEX

Alex-ID: agm031817965 · Space group: R-3m (#166)

Basic Information

Formula
NpZn2SnRu4
Alex-ID
agm031817965
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
126.05
ų
Cell a
7.6708
Å
Cell b
7.6708
Å
Cell c
7.6708
Å
α angle
34.04
°
β angle
34.04
°
γ angle
34.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpZn2SnRu4
Np
1.00 · 12.5%
Zn
2.00 · 25.0%
Sn
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1501
eV/atom
Corrected total energy
-57.8038
eV
Raw total energy
-57.8038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7586
Total magnetisation
1.4653
μB

Additional Information

Prototype ID

ABC2D4_208_spg139

Decomposition

NpZn2SnRu4

Computed at

2024-12-20 18:44:18

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: agm031817965).

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 agm031817965
data_agm031817965
_cell_length_a     7.67081
_cell_length_b     7.67081
_cell_length_c     7.67081
_cell_angle_alpha  34.03561
_cell_angle_beta   34.03561
_cell_angle_gamma  34.03561
_cell_volume       126.04750
_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 0.00000 0.00000 1.00000
  Zn1 Zn 0.24991 0.24991 0.24991 1.00000
  Zn2 Zn 0.75009 0.75009 0.75009 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.62404 0.62404 0.62404 1.00000
  Ru2 Ru 0.12262 0.12262 0.12262 1.00000
  Ru3 Ru 0.87738 0.87738 0.87738 1.00000
  Ru4 Ru 0.37596 0.37596 0.37596 1.00000
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