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SrNpFeO5

Alexandria ALEX

Alex-ID: agm005066596 · Space group: C2/c (#15)

Basic Information

Formula
SrNpFeO5
Alex-ID
agm005066596
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
253.97
ų
Cell a
6.0368
Å
Cell b
6.0368
Å
Cell c
8.1007
Å
α angle
104.07
°
β angle
104.07
°
γ angle
108.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNpFeO5
Sr
2.00 · 12.5%
Np
2.00 · 12.5%
Fe
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-2.9942
eV/atom
Corrected total energy
-143.6743
eV
Raw total energy
-131.1854
eV

Electronic Structure

Indirect band gap
0.5924
eV
Direct band gap
0.5936
eV
DOS at Fermi level
0.0339
Total magnetisation
9.9998
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

SrNpO4 FeO

Computed at

2022-07-13 00:59:54.794642

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: agm005066596).

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 agm005066596
data_agm005066596
_cell_length_a     6.03684
_cell_length_b     6.03684
_cell_length_c     8.10065
_cell_angle_alpha  104.06789
_cell_angle_beta   104.06789
_cell_angle_gamma  108.78661
_cell_volume       253.96513
_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
  Sr1 Sr 0.32238 0.67762 0.25000 1.00000
  Sr2 Sr 0.67762 0.32238 0.75000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.68730 0.31270 0.25000 1.00000
  Fe2 Fe 0.31270 0.68730 0.75000 1.00000
  O1 O 0.06730 0.93270 0.25000 1.00000
  O2 O 0.93270 0.06730 0.75000 1.00000
  O3 O 0.88352 0.28651 0.08636 1.00000
  O4 O 0.11648 0.71349 0.91364 1.00000
  O5 O 0.71349 0.11648 0.41364 1.00000
  O6 O 0.28651 0.88352 0.58636 1.00000
  O7 O 0.73452 0.65266 0.40962 1.00000
  O8 O 0.26548 0.34734 0.59038 1.00000
  O9 O 0.34734 0.26548 0.09038 1.00000
  O10 O 0.65266 0.73452 0.90962 1.00000
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