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NpMn(HgO3)2

Alexandria ALEX

Alex-ID: agm004969080 · Space group: C2/m (#12)

Basic Information

Formula
NpMn(HgO3)2
Alex-ID
agm004969080
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.39
ų
Cell a
5.6397
Å
Cell b
5.9160
Å
Cell c
8.2241
Å
α angle
90.00
°
β angle
90.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpMn(HgO3)2
Np
2.00 · 10.0%
Mn
2.00 · 10.0%
Hg
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-1.9298
eV/atom
Corrected total energy
-143.7589
eV
Raw total energy
-131.9697
eV

Electronic Structure

Indirect band gap
0.2345
eV
Direct band gap
0.2389
eV
DOS at Fermi level
4.7063
Total magnetisation
11.9979
μB

Additional Information

Prototype ID

ABC2D6_256_spg146

Decomposition

NpMn2O6 NpO3 Hg HgO

Computed at

2022-07-30 19:01:15.946450

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: agm004969080).

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 agm004969080
data_agm004969080
_cell_length_a     5.63969
_cell_length_b     5.91604
_cell_length_c     8.22408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.08678
_cell_angle_gamma  90.00000
_cell_volume       274.39292
_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
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.01885 0.99924 0.24528 1.00000
  Hg2 Hg 0.51885 0.50076 0.74528 1.00000
  Hg3 Hg 0.98115 0.00076 0.75472 1.00000
  Hg4 Hg 0.48115 0.49924 0.25472 1.00000
  O1 O 0.24503 0.74816 0.06698 1.00000
  O2 O 0.74503 0.75184 0.56698 1.00000
  O3 O 0.75497 0.25184 0.93302 1.00000
  O4 O 0.25497 0.24816 0.43302 1.00000
  O5 O 0.25575 0.75097 0.43262 1.00000
  O6 O 0.75575 0.74903 0.93262 1.00000
  O7 O 0.74425 0.24903 0.56738 1.00000
  O8 O 0.24425 0.25097 0.06738 1.00000
  O9 O 0.86886 0.50066 0.24171 1.00000
  O10 O 0.36886 0.99934 0.74171 1.00000
  O11 O 0.13114 0.49934 0.75829 1.00000
  O12 O 0.63114 0.00066 0.25829 1.00000
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