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Y2Np3S7

Alexandria ALEX

Alex-ID: agm011978121 · Space group: Cm (#8)

Basic Information

Formula
Y2Np3S7
Alex-ID
agm011978121
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
279.21
ų
Cell a
6.7660
Å
Cell b
6.7660
Å
Cell c
11.5500
Å
α angle
75.68
°
β angle
75.68
°
γ angle
33.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Np3S7
Y
2.00 · 16.7%
Np
3.00 · 25.0%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
-2.0058
eV/atom
Corrected total energy
-104.7106
eV
Raw total energy
-100.0663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
26.1155
Total magnetisation
-4.2439
μB

Additional Information

Prototype ID

A2B3C7_173_spg12

Decomposition

NpS Y2S3 Np2S3

Computed at

2024-06-01 23:19:43.646753

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: agm011978121).

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 agm011978121
data_agm011978121
_cell_length_a     6.76601
_cell_length_b     6.76601
_cell_length_c     11.54999
_cell_angle_alpha  75.67831
_cell_angle_beta   75.67831
_cell_angle_gamma  33.13197
_cell_volume       279.20585
_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 0.11630 0.11630 0.57600 1.00000
  Y2 Y 0.00061 0.00061 0.99905 1.00000
  Np1 Np 0.69902 0.69902 0.18717 1.00000
  Np2 Np 0.30212 0.30212 0.80980 1.00000
  Np3 Np 0.88313 0.88313 0.42617 1.00000
  S1 S 0.04050 0.04050 0.21669 1.00000
  S2 S 0.95941 0.95941 0.78268 1.00000
  S3 S 0.73553 0.73553 0.65103 1.00000
  S4 S 0.26266 0.26266 0.35048 1.00000
  S5 S 0.34400 0.34400 0.05151 1.00000
  S6 S 0.65721 0.65721 0.94822 1.00000
  S7 S 0.49954 0.49954 0.50119 1.00000
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