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Ac(NpS2)2

Alexandria ALEX

Alex-ID: agm003454012 · Space group: Cmcm (#63)

Basic Information

Formula
Ac(NpS2)2
Alex-ID
agm003454012
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
348.75
ų
Cell a
4.0323
Å
Cell b
6.8152
Å
Cell c
13.2853
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(NpS2)2
Ac
2.00 · 14.3%
Np
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-2.0070
eV/atom
Corrected total energy
-121.0975
eV
Raw total energy
-115.7899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
34.0555
Total magnetisation
17.3264
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

NpS Ac2S3 Np2S3

Computed at

2022-02-19 22:36:55.604445

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: agm003454012).

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 agm003454012
data_agm003454012
_cell_length_a     4.03225
_cell_length_b     6.81516
_cell_length_c     13.28534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.20729
_cell_volume       348.74636
_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
  Ac1 Ac 0.61642 0.23284 0.75000 1.00000
  Ac2 Ac 0.38358 0.76716 0.25000 1.00000
  Np1 Np 0.13119 0.26237 0.43833 1.00000
  Np2 Np 0.86881 0.73763 0.93833 1.00000
  Np3 Np 0.13119 0.26237 0.06167 1.00000
  Np4 Np 0.86881 0.73763 0.56167 1.00000
  S1 S 0.76657 0.53313 0.11944 1.00000
  S2 S 0.76657 0.53313 0.38056 1.00000
  S3 S 0.23343 0.46687 0.88056 1.00000
  S4 S 0.23343 0.46687 0.61944 1.00000
  S5 S 0.94950 0.89900 0.75000 1.00000
  S6 S 0.05050 0.10100 0.25000 1.00000
  S7 S 0.50000 0.00000 0.00000 1.00000
  S8 S 0.50000 0.00000 0.50000 1.00000
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