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NpMn3O6

Alexandria ALEX

Alex-ID: agm003579421 · Space group: P2_1/c (#14)

Basic Information

Formula
NpMn3O6
Alex-ID
agm003579421
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
248.39
ų
Cell a
5.4681
Å
Cell b
5.5871
Å
Cell c
8.1305
Å
α angle
90.00
°
β angle
90.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpMn3O6
Np
2.00 · 10.0%
Mn
6.00 · 30.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-2.5350
eV/atom
Corrected total energy
-191.0965
eV
Raw total energy
-172.5840
eV

Electronic Structure

Indirect band gap
0.7042
eV
Direct band gap
0.7299
eV
DOS at Fermi level
-0.3351
Total magnetisation
32.0000
μB

Additional Information

Prototype ID

AB3C6_416_spg14

Decomposition

NpMn2O5 MnO

Computed at

2022-03-31 20:06:30.334806

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: agm003579421).

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 agm003579421
data_agm003579421
_cell_length_a     5.46812
_cell_length_b     5.58708
_cell_length_c     8.13049
_cell_angle_alpha  90.00016
_cell_angle_beta   90.22320
_cell_angle_gamma  89.99996
_cell_volume       248.39115
_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 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.49886 0.95958 0.75766 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50114 0.04042 0.24234 1.00000
  Mn4 Mn 0.99886 0.54042 0.25769 1.00000
  Mn5 Mn 0.00000 0.00000 0.50000 1.00000
  Mn6 Mn 0.00114 0.45958 0.74231 1.00000
  O1 O 0.67806 0.17432 0.94020 1.00000
  O2 O 0.66563 0.18798 0.58025 1.00000
  O3 O 0.62878 0.41272 0.25758 1.00000
  O4 O 0.37122 0.58728 0.74242 1.00000
  O5 O 0.33437 0.81202 0.41975 1.00000
  O6 O 0.32194 0.82568 0.05980 1.00000
  O7 O 0.17807 0.32568 0.44021 1.00000
  O8 O 0.16563 0.31202 0.08025 1.00000
  O9 O 0.12879 0.08728 0.75757 1.00000
  O10 O 0.87121 0.91272 0.24243 1.00000
  O11 O 0.83437 0.68798 0.91975 1.00000
  O12 O 0.82193 0.67432 0.55979 1.00000
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