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Np2CrNiS5

Alexandria ALEX

Alex-ID: agm005158616 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Np2CrNiS5
Alex-ID
agm005158616
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
320.97
ų
Cell a
3.6666
Å
Cell b
8.1870
Å
Cell c
10.9712
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2CrNiS5
Np
4.00 · 22.2%
Cr
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-1.3544
eV/atom
Corrected total energy
-148.2306
eV
Raw total energy
-141.5960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
37.4975
Total magnetisation
4.7182
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

CrNi3S4 Np(Cr3S4)2 Np2S3 Ni

Computed at

2023-01-26 03:14:00.519298

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: agm005158616).

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 agm005158616
data_agm005158616
_cell_length_a     3.66655
_cell_length_b     8.18699
_cell_length_c     10.97119
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.93971
_cell_volume       320.97033
_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 0.86801 0.73602 0.81281 1.00000
  Np2 Np 0.10803 0.21605 0.69645 1.00000
  Np3 Np 0.13199 0.26398 0.31281 1.00000
  Np4 Np 0.89197 0.78395 0.19645 1.00000
  Cr1 Cr 0.80817 0.61634 0.51897 1.00000
  Cr2 Cr 0.19183 0.38366 0.01897 1.00000
  Ni1 Ni 0.56938 0.13876 0.94310 1.00000
  Ni2 Ni 0.43062 0.86124 0.44310 1.00000
  S1 S 0.34784 0.69568 0.00770 1.00000
  S2 S 0.69434 0.38869 0.85744 1.00000
  S3 S 0.49404 0.98809 0.77800 1.00000
  S4 S 0.28755 0.57510 0.65803 1.00000
  S5 S 0.95403 0.90805 0.55148 1.00000
  S6 S 0.65216 0.30432 0.50770 1.00000
  S7 S 0.30566 0.61131 0.35744 1.00000
  S8 S 0.50596 0.01191 0.27800 1.00000
  S9 S 0.71245 0.42490 0.15803 1.00000
  S10 S 0.04597 0.09195 0.05148 1.00000
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