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Np2Pa5S12

Alexandria ALEX

Alex-ID: agm003370266 · Space group: C2/m (#12)

Basic Information

Formula
Np2Pa5S12
Alex-ID
agm003370266
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
437.15
ų
Cell a
6.7412
Å
Cell b
8.4396
Å
Cell c
8.6969
Å
α angle
104.17
°
β angle
90.00
°
γ angle
113.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Pa5S12
Np
2.00 · 10.5%
Pa
5.00 · 26.3%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
-1.8389
eV/atom
Corrected total energy
-157.8435
eV
Raw total energy
-149.8820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
26.3493
Total magnetisation
7.1064
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Pa2S3 Np2S3 PaS2

Computed at

2022-02-08 11:31:58.854991

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: agm003370266).

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 agm003370266
data_agm003370266
_cell_length_a     6.74120
_cell_length_b     8.43956
_cell_length_c     8.69691
_cell_angle_alpha  104.16963
_cell_angle_beta   90.00000
_cell_angle_gamma  113.53949
_cell_volume       437.14746
_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 0.67747 0.00000 0.00000 1.00000
  Np2 Np 0.32253 1.00000 1.00000 1.00000
  Pa1 Pa 0.31141 0.62282 0.65447 1.00000
  Pa2 Pa 0.32202 0.64404 0.16175 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  Pa4 Pa 0.67798 0.35596 0.83825 1.00000
  Pa5 Pa 0.68859 0.37718 0.34553 1.00000
  S1 S 0.99076 0.98152 0.19273 1.00000
  S2 S 0.07205 0.64908 0.90355 1.00000
  S3 S 0.57702 0.64908 0.90355 1.00000
  S4 S 0.08452 0.68755 0.42657 1.00000
  S5 S 0.60303 0.68755 0.42657 1.00000
  S6 S 0.49490 0.98980 0.71159 1.00000
  S7 S 0.50510 0.01020 0.28841 1.00000
  S8 S 0.91548 0.31245 0.57343 1.00000
  S9 S 0.39697 0.31245 0.57343 1.00000
  S10 S 0.92795 0.35092 0.09645 1.00000
  S11 S 0.42298 0.35092 0.09645 1.00000
  S12 S 0.00924 0.01848 0.80727 1.00000
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