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Np4PaS10

Alexandria ALEX

Alex-ID: agm077874046 · Space group: Immm (#71)

Basic Information

Formula
Np4PaS10
Alex-ID
agm077874046
Elements
3
Sites
15
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
335.29
ų
Cell a
12.0514
Å
Cell b
12.0514
Å
Cell c
12.0514
Å
α angle
158.16
°
β angle
148.95
°
γ angle
38.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4PaS10
Np
4.00 · 26.7%
Pa
1.00 · 6.7%
S
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.8368
eV/atom
Corrected total energy
-130.0879
eV
Raw total energy
-123.4533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
44.9622
Total magnetisation
13.0008
μB

Additional Information

Prototype ID

AB4C10_2_spg69

Decomposition

Np4PaS10

Computed at

2025-01-13 00:36:36

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: agm077874046).

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 agm077874046
data_agm077874046
_cell_length_a     12.05145
_cell_length_b     12.05145
_cell_length_c     12.05145
_cell_angle_alpha  158.16245
_cell_angle_beta   148.95461
_cell_angle_gamma  38.27920
_cell_volume       335.28962
_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 0.70081 0.20081 0.50000 1.00000
  Np2 Np 0.29919 0.79919 0.50000 1.00000
  Np3 Np 0.89788 0.39788 0.50000 1.00000
  Np4 Np 0.10212 0.60212 0.50000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  S1 S 0.84793 0.09888 0.74906 1.00000
  S2 S 0.15207 0.90112 0.25094 1.00000
  S3 S 0.34982 0.09888 0.25094 1.00000
  S4 S 0.65018 0.90112 0.74906 1.00000
  S5 S 0.05056 0.29993 0.75063 1.00000
  S6 S 0.94944 0.70007 0.24937 1.00000
  S7 S 0.54929 0.29993 0.24937 1.00000
  S8 S 0.45071 0.70007 0.75063 1.00000
  S9 S 0.25311 0.50000 0.75311 1.00000
  S10 S 0.74689 0.50000 0.24689 1.00000
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