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Mg5Np2O12

Alexandria ALEX

Alex-ID: agm005653233 · Space group: C2/m (#12)

Basic Information

Formula
Mg5Np2O12
Alex-ID
agm005653233
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.75
ų
Cell a
6.0979
Å
Cell b
5.9688
Å
Cell c
8.8162
Å
α angle
110.58
°
β angle
90.00
°
γ angle
120.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Np2O12
Mg
5.00 · 26.3%
Np
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2853
eV/atom
Formation energy
-2.7469
eV/atom
Corrected total energy
-145.5448
eV
Raw total energy
-137.1173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0502
eV
DOS at Fermi level
3.4558
Total magnetisation
2.3515
μB

Additional Information

Prototype ID

A2B5C12_357_spg12

Decomposition

MgNpO4 MgO8 MgO

Computed at

2023-06-26 02:37:31.564328

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: agm005653233).

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 agm005653233
data_agm005653233
_cell_length_a     6.09786
_cell_length_b     5.96880
_cell_length_c     8.81623
_cell_angle_alpha  110.57818
_cell_angle_beta   90.00009
_cell_angle_gamma  120.71783
_cell_volume       251.75150
_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
  Mg1 Mg 0.30548 0.61097 0.59234 1.00000
  Mg2 Mg 0.34057 0.68114 0.28979 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.65943 0.31886 0.71021 1.00000
  Mg5 Mg 0.69452 0.38903 0.40766 1.00000
  Np1 Np 0.73596 0.00000 0.00000 1.00000
  Np2 Np 0.26404 1.00000 0.00000 1.00000
  O1 O 0.98267 0.96534 0.13802 1.00000
  O2 O 0.04971 0.60851 0.87500 1.00000
  O3 O 0.55879 0.60851 0.87500 1.00000
  O4 O 0.10968 0.71423 0.45963 1.00000
  O5 O 0.60455 0.71423 0.45963 1.00000
  O6 O 0.50587 0.01174 0.80206 1.00000
  O7 O 0.49413 0.98826 0.19794 1.00000
  O8 O 0.89032 0.28577 0.54037 1.00000
  O9 O 0.39545 0.28577 0.54037 1.00000
  O10 O 0.95029 0.39149 0.12500 1.00000
  O11 O 0.44121 0.39149 0.12500 1.00000
  O12 O 0.01733 0.03466 0.86198 1.00000
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