Navigation

HEAS Data Platform · Materials Science Database

NpCr3(NiS3)2

Alexandria ALEX

Alex-ID: agm004640397 · Space group: C2/m (#12)

Basic Information

Formula
NpCr3(NiS3)2
Alex-ID
agm004640397
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.57
ų
Cell a
6.1216
Å
Cell b
6.1216
Å
Cell c
6.2560
Å
α angle
99.57
°
β angle
99.57
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCr3(NiS3)2
Np
1.00 · 8.3%
Cr
3.00 · 25.0%
Ni
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1908
eV/atom
Formation energy
-0.8891
eV/atom
Corrected total energy
-88.8122
eV
Raw total energy
-84.8315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.1484
Total magnetisation
13.0125
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

CrNi3S4 Np(Cr3S4)2 Np2S3 Ni

Computed at

2022-06-30 01:48:16.864318

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: agm004640397).

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 agm004640397
data_agm004640397
_cell_length_a     6.12163
_cell_length_b     6.12163
_cell_length_c     6.25599
_cell_angle_alpha  99.56594
_cell_angle_beta   99.56594
_cell_angle_gamma  119.96380
_cell_volume       191.57084
_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
  Cr1 Cr 0.16036 0.83964 0.50000 1.00000
  Cr2 Cr 0.83964 0.16036 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.32846 0.67154 0.00000 1.00000
  Ni2 Ni 0.67154 0.32846 0.00000 1.00000
  S1 S 0.91528 0.55941 0.74238 1.00000
  S2 S 0.73271 0.73271 0.25882 1.00000
  S3 S 0.08472 0.44059 0.25762 1.00000
  S4 S 0.55941 0.91528 0.74238 1.00000
  S5 S 0.26729 0.26729 0.74118 1.00000
  S6 S 0.44059 0.08472 0.25762 1.00000
Get direct link