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Np2InFeO8

Alexandria ALEX

Alex-ID: agm018671998 · Space group: Cmmm (#65)

Basic Information

Formula
Np2InFeO8
Alex-ID
agm018671998
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
163.31
ų
Cell a
4.8659
Å
Cell b
4.8659
Å
Cell c
6.8990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2InFeO8
Np
2.00 · 16.7%
In
1.00 · 8.3%
Fe
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-2.7954
eV/atom
Corrected total energy
-110.3240
eV
Raw total energy
-101.9727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
4.8453
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

NpFeO4 Np2O5 In2O3

Computed at

2025-02-25 17:07:53

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: agm018671998).

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 agm018671998
data_agm018671998
_cell_length_a     4.86588
_cell_length_b     4.86588
_cell_length_c     6.89904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.18929
_cell_volume       163.31186
_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 0.50000 0.50000 0.75316 1.00000
  Np2 Np 0.50000 0.50000 0.24684 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20314 0.20314 0.24724 1.00000
  O2 O 0.31168 0.68832 0.00000 1.00000
  O3 O 0.79686 0.79686 0.24724 1.00000
  O4 O 0.79686 0.79686 0.75276 1.00000
  O5 O 0.68832 0.31168 0.00000 1.00000
  O6 O 0.20314 0.20314 0.75276 1.00000
  O7 O 0.31057 0.68943 0.50000 1.00000
  O8 O 0.68943 0.31057 0.50000 1.00000
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