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Y2NpNiS5

Alexandria ALEX

Alex-ID: agm005152399 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y2NpNiS5
Alex-ID
agm005152399
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
361.40
ų
Cell a
3.7566
Å
Cell b
8.4628
Å
Cell c
11.6585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2NpNiS5
Y
4.00 · 22.2%
Np
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0962
eV/atom
Formation energy
-1.8951
eV/atom
Corrected total energy
-138.6877
eV
Raw total energy
-132.0531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
21.8900
Total magnetisation
6.2003
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

Y2S3 Np2S3 Ni3S2 Ni

Computed at

2023-01-19 13:53:45.558682

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: agm005152399).

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 agm005152399
data_agm005152399
_cell_length_a     3.75663
_cell_length_b     8.46281
_cell_length_c     11.65850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.82356
_cell_volume       361.39849
_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 0.89447 0.78894 0.85068 1.00000
  Y2 Y 0.11612 0.23224 0.69289 1.00000
  Y3 Y 0.10553 0.21106 0.35068 1.00000
  Y4 Y 0.88388 0.76776 0.19289 1.00000
  Np1 Np 0.82411 0.64823 0.52794 1.00000
  Np2 Np 0.17589 0.35177 0.02794 1.00000
  Ni1 Ni 0.55048 0.10097 0.91987 1.00000
  Ni2 Ni 0.44952 0.89903 0.41987 1.00000
  S1 S 0.34268 0.68536 0.01893 1.00000
  S2 S 0.67970 0.35940 0.85838 1.00000
  S3 S 0.49578 0.99156 0.74559 1.00000
  S4 S 0.30355 0.60710 0.69650 1.00000
  S5 S 0.98421 0.96841 0.51319 1.00000
  S6 S 0.65732 0.31464 0.51893 1.00000
  S7 S 0.32030 0.64060 0.35838 1.00000
  S8 S 0.50422 0.00844 0.24559 1.00000
  S9 S 0.69645 0.39290 0.19650 1.00000
  S10 S 0.01579 0.03159 0.01319 1.00000
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