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Sm2NpS3

Alexandria ALEX

Alex-ID: agm005649573 · Space group: C2/m (#12)

Basic Information

Formula
Sm2NpS3
Alex-ID
agm005649573
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.74
ų
Cell a
6.8917
Å
Cell b
6.8917
Å
Cell c
6.8786
Å
α angle
99.59
°
β angle
99.59
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2NpS3
Sm
4.00 · 33.3%
Np
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-2.1383
eV/atom
Corrected total energy
-95.1995
eV
Raw total energy
-91.2188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
19.3375
Total magnetisation
8.6547
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Sm2S3 Sm5S6 Np2S

Computed at

2023-08-25 04:24:10.651657

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: agm005649573).

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 agm005649573
data_agm005649573
_cell_length_a     6.89167
_cell_length_b     6.89167
_cell_length_c     6.87862
_cell_angle_alpha  99.58938
_cell_angle_beta   99.58938
_cell_angle_gamma  120.00954
_cell_volume       266.73589
_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
  Sm1 Sm 0.83334 0.16666 0.50000 1.00000
  Sm2 Sm 0.33333 0.66666 0.00000 1.00000
  Sm3 Sm 0.16908 0.83092 0.50000 1.00000
  Sm4 Sm 0.49759 0.50241 0.50000 1.00000
  Np1 Np 0.00008 0.99992 1.00000 1.00000
  Np2 Np 0.66658 0.33342 1.00000 1.00000
  S1 S 0.59125 0.92459 0.75691 1.00000
  S2 S 0.07541 0.40874 0.24309 1.00000
  S3 S 0.91293 0.58480 0.75521 1.00000
  S4 S 0.25147 0.24626 0.75521 1.00000
  S5 S 0.41520 0.08707 0.24479 1.00000
  S6 S 0.75375 0.74853 0.24479 1.00000
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