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NpFe2AgO6

Alexandria ALEX

Alex-ID: agm004967892 · Space group: P2_1/c (#14)

Basic Information

Formula
NpFe2AgO6
Alex-ID
agm004967892
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
269.95
ų
Cell a
6.0375
Å
Cell b
5.3605
Å
Cell c
8.3427
Å
α angle
90.00
°
β angle
91.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpFe2AgO6
Np
2.00 · 10.0%
Fe
4.00 · 20.0%
Ag
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4046
eV/atom
Formation energy
-1.8171
eV/atom
Corrected total energy
-161.2758
eV
Raw total energy
-141.9163
eV

Electronic Structure

Indirect band gap
0.2457
eV
Direct band gap
0.2457
eV
DOS at Fermi level
2.5378
Total magnetisation
7.8969
μB

Additional Information

Prototype ID

ABC2D6_297_spg14

Decomposition

NpO3 Fe2O3 Ag

Computed at

2022-07-29 22:49:02.753727

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: agm004967892).

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 agm004967892
data_agm004967892
_cell_length_a     6.03752
_cell_length_b     5.36049
_cell_length_c     8.34275
_cell_angle_alpha  90.00000
_cell_angle_beta   91.13368
_cell_angle_gamma  90.00000
_cell_volume       269.95224
_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 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.94135 0.01627 0.31203 1.00000
  Fe2 Fe 0.44135 0.48373 0.81203 1.00000
  Fe3 Fe 0.05865 0.98373 0.68797 1.00000
  Fe4 Fe 0.55865 0.51627 0.18797 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  O1 O 0.33207 0.64663 0.02257 1.00000
  O2 O 0.83207 0.85337 0.52257 1.00000
  O3 O 0.66793 0.35337 0.97743 1.00000
  O4 O 0.16793 0.14663 0.47743 1.00000
  O5 O 0.42639 0.72435 0.36041 1.00000
  O6 O 0.92639 0.77565 0.86041 1.00000
  O7 O 0.57361 0.27565 0.63959 1.00000
  O8 O 0.07361 0.22435 0.13959 1.00000
  O9 O 0.87109 0.69439 0.19094 1.00000
  O10 O 0.37109 0.80561 0.69094 1.00000
  O11 O 0.12891 0.30561 0.80906 1.00000
  O12 O 0.62891 0.19439 0.30906 1.00000
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