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Np4Fe2S5O4

Alexandria ALEX

Alex-ID: agm009604440 · Space group: Cm (#8)

Basic Information

Formula
Np4Fe2S5O4
Alex-ID
agm009604440
Elements
4
Sites
15
Space group
Cm (#8)
Crystal system
monoclinic
Volume
285.57
ų
Cell a
10.0775
Å
Cell b
10.0775
Å
Cell c
7.6944
Å
α angle
78.49
°
β angle
78.49
°
γ angle
21.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Fe2S5O4
Np
4.00 · 26.7%
Fe
2.00 · 13.3%
S
5.00 · 33.3%
O
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0750
eV/atom
Formation energy
-2.2115
eV/atom
Corrected total energy
-142.3304
eV
Raw total energy
-130.7379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
26.7958
Total magnetisation
22.0003
μB

Additional Information

Prototype ID

A2B4C4D5_1_spg1

Decomposition

NpO2 FeS Np2S3

Computed at

2024-03-18 00:43:42.216926

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: agm009604440).

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 agm009604440
data_agm009604440
_cell_length_a     10.07754
_cell_length_b     10.07754
_cell_length_c     7.69436
_cell_angle_alpha  78.49058
_cell_angle_beta   78.49058
_cell_angle_gamma  21.91574
_cell_volume       285.57025
_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 0.85750 0.85750 0.70157 1.00000
  Np2 Np 0.85106 0.85106 0.20591 1.00000
  Np3 Np 0.22084 0.22084 0.52569 1.00000
  Np4 Np 0.22352 0.22352 0.01912 1.00000
  Fe1 Fe 0.53613 0.53613 0.41966 1.00000
  Fe2 Fe 0.53752 0.53752 0.80496 1.00000
  S1 S 0.65453 0.65453 0.81884 1.00000
  S2 S 0.65481 0.65481 0.29595 1.00000
  S3 S 0.41833 0.41833 0.40211 1.00000
  S4 S 0.41791 0.41791 0.93899 1.00000
  S5 S 0.02260 0.02260 0.61732 1.00000
  O1 O 0.28967 0.28967 0.73600 1.00000
  O2 O 0.28449 0.28449 0.24144 1.00000
  O3 O 0.78580 0.78580 0.49126 1.00000
  O4 O 0.78835 0.78835 0.98586 1.00000
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