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Np2Cr(AgS3)2

Alexandria ALEX

Alex-ID: agm004585697 · Space group: C2/m (#12)

Basic Information

Formula
Np2Cr(AgS3)2
Alex-ID
agm004585697
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.77
ų
Cell a
6.6832
Å
Cell b
6.6832
Å
Cell c
6.5470
Å
α angle
100.45
°
β angle
100.45
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Cr(AgS3)2
Np
2.00 · 18.2%
Cr
1.00 · 9.1%
Ag
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
-1.1577
eV/atom
Corrected total energy
-78.7072
eV
Raw total energy
-74.7264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
19.4441
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

NpS2 CrS2 Ag

Computed at

2022-06-24 23:47:05.811704

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: agm004585697).

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 agm004585697
data_agm004585697
_cell_length_a     6.68321
_cell_length_b     6.68321
_cell_length_c     6.54696
_cell_angle_alpha  100.44530
_cell_angle_beta   100.44530
_cell_angle_gamma  120.08284
_cell_volume       235.76890
_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 0.33246 0.66754 0.50000 1.00000
  Np2 Np 0.66754 0.33246 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.81966 0.18034 0.00000 1.00000
  Ag2 Ag 0.18034 0.81966 0.00000 1.00000
  S1 S 0.77552 0.77552 0.72615 1.00000
  S2 S 0.08365 0.39522 0.73190 1.00000
  S3 S 0.22448 0.22448 0.27385 1.00000
  S4 S 0.39522 0.08365 0.73190 1.00000
  S5 S 0.91635 0.60478 0.26810 1.00000
  S6 S 0.60478 0.91635 0.26810 1.00000
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