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Sm2NpFeO8

Alexandria ALEX

Alex-ID: agm004906910 · Space group: P-1 (#2)

Basic Information

Formula
Sm2NpFeO8
Alex-ID
agm004906910
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.64
ų
Cell a
4.5543
Å
Cell b
5.2110
Å
Cell c
7.2900
Å
α angle
82.92
°
β angle
92.52
°
γ angle
96.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2NpFeO8
Sm
2.00 · 16.7%
Np
1.00 · 8.3%
Fe
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-3.0708
eV/atom
Corrected total energy
-107.3652
eV
Raw total energy
-99.0139
eV

Electronic Structure

Indirect band gap
0.7087
eV
Direct band gap
0.7610
eV
DOS at Fermi level
-0.3191
Total magnetisation
2.9458
μB

Additional Information

Prototype ID

ABC2D8_453_spg2

Decomposition

SmFeO3 SmNpO5

Computed at

2023-01-03 00:35:26.848888

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: agm004906910).

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 agm004906910
data_agm004906910
_cell_length_a     4.55430
_cell_length_b     5.21096
_cell_length_c     7.28997
_cell_angle_alpha  82.92355
_cell_angle_beta   92.52323
_cell_angle_gamma  96.07919
_cell_volume       170.63990
_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
  Sm1 Sm 0.41013 0.51701 0.73545 1.00000
  Sm2 Sm 0.58987 0.48299 0.26455 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  O1 O 0.12005 0.71054 0.17160 1.00000
  O2 O 0.63337 0.76674 0.97658 1.00000
  O3 O 0.86073 0.12955 0.25833 1.00000
  O4 O 0.87995 0.28946 0.82840 1.00000
  O5 O 0.36663 0.23326 0.02342 1.00000
  O6 O 0.13927 0.87045 0.74167 1.00000
  O7 O 0.71358 0.71523 0.50776 1.00000
  O8 O 0.28642 0.28477 0.49224 1.00000
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