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Np5(MnS6)2

Alexandria ALEX

Alex-ID: agm005657620 · Space group: C2/m (#12)

Basic Information

Formula
Np5(MnS6)2
Alex-ID
agm005657620
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
445.09
ų
Cell a
7.5814
Å
Cell b
7.7318
Å
Cell c
9.2419
Å
α angle
106.91
°
β angle
90.00
°
γ angle
119.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5(MnS6)2
Np
5.00 · 26.3%
Mn
2.00 · 10.5%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1386
eV/atom
Formation energy
-1.4490
eV/atom
Corrected total energy
-160.1030
eV
Raw total energy
-152.1414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
49.3508
Total magnetisation
25.0001
μB

Additional Information

Prototype ID

A2B5C12_116_spg12

Decomposition

Np3S5 Mn5S8 MnS2

Computed at

2023-06-26 12:26:41.670173

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: agm005657620).

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 agm005657620
data_agm005657620
_cell_length_a     7.58138
_cell_length_b     7.73178
_cell_length_c     9.24190
_cell_angle_alpha  106.91191
_cell_angle_beta   90.00000
_cell_angle_gamma  119.35857
_cell_volume       445.08576
_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 0.31079 0.62158 0.62230 1.00000
  Np2 Np 0.26361 0.52722 0.03242 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  Np4 Np 0.73639 0.47278 0.96758 1.00000
  Np5 Np 0.68921 0.37842 0.37770 1.00000
  Mn1 Mn 0.75033 0.00000 0.00000 1.00000
  Mn2 Mn 0.24967 0.00000 0.00000 1.00000
  S1 S 0.94781 0.89561 0.16102 1.00000
  S2 S 0.08217 0.63186 0.85186 1.00000
  S3 S 0.54969 0.63186 0.85186 1.00000
  S4 S 0.09512 0.71898 0.46841 1.00000
  S5 S 0.62387 0.71898 0.46841 1.00000
  S6 S 0.52546 0.05092 0.82571 1.00000
  S7 S 0.47454 0.94908 0.17429 1.00000
  S8 S 0.90488 0.28102 0.53159 1.00000
  S9 S 0.37613 0.28102 0.53159 1.00000
  S10 S 0.91783 0.36814 0.14814 1.00000
  S11 S 0.45031 0.36814 0.14814 1.00000
  S12 S 0.05219 0.10439 0.83898 1.00000
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