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NpScMn2O6

Alexandria ALEX

Alex-ID: agm004951982 · Space group: R3 (#146)

Basic Information

Formula
NpScMn2O6
Alex-ID
agm004951982
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
124.93
ų
Cell a
5.4120
Å
Cell b
5.4120
Å
Cell c
5.8327
Å
α angle
62.36
°
β angle
62.36
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpScMn2O6
Np
1.00 · 10.0%
Sc
1.00 · 10.0%
Mn
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2945
eV/atom
Formation energy
-2.7094
eV/atom
Corrected total energy
-94.4545
eV
Raw total energy
-86.8791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
7.6746
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

NpMn2O5 NpO2 Sc2MnO4 MnO

Computed at

2022-07-31 05:08:02.819708

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: agm004951982).

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 agm004951982
data_agm004951982
_cell_length_a     5.41204
_cell_length_b     5.41199
_cell_length_c     5.83272
_cell_angle_alpha  62.35627
_cell_angle_beta   62.35898
_cell_angle_gamma  59.99961
_cell_volume       124.92882
_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 0.31976 0.31977 0.04073 1.00000
  Sc1 Sc 0.81176 0.81176 0.56473 1.00000
  Mn1 Mn 0.52892 0.52893 0.41324 1.00000
  Mn2 Mn 0.01385 0.01380 0.95845 1.00000
  O1 O 0.61650 0.20771 0.25361 1.00000
  O2 O 0.20767 0.92218 0.25364 1.00000
  O3 O 0.92220 0.61651 0.25363 1.00000
  O4 O 0.41907 0.72069 0.75900 1.00000
  O5 O 0.72067 0.10121 0.75906 1.00000
  O6 O 0.10121 0.41905 0.75910 1.00000
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