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Mg2NpMoO8

Alexandria ALEX

Alex-ID: agm004879697 · Space group: P-3 (#147)

Basic Information

Formula
Mg2NpMoO8
Alex-ID
agm004879697
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
164.62
ų
Cell a
4.4945
Å
Cell b
4.4945
Å
Cell c
9.4101
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2NpMoO8
Mg
2.00 · 16.7%
Np
1.00 · 8.3%
Mo
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
1.0062
eV/atom
Formation energy
-1.8495
eV/atom
Corrected total energy
-88.8209
eV
Raw total energy
-79.6716
eV

Electronic Structure

Indirect band gap
0.0100
eV
Direct band gap
0.0214
eV
DOS at Fermi level
5.0794
Total magnetisation
2.9629
μB

Additional Information

Prototype ID

ABC2D8_591_spg147

Decomposition

MgNpO4 MgMoO4

Computed at

2023-01-04 09:02:37.468778

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: agm004879697).

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 agm004879697
data_agm004879697
_cell_length_a     4.49448
_cell_length_b     4.49448
_cell_length_c     9.41008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       164.61980
_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 0.66667 0.33333 0.25332 1.00000
  Mg2 Mg 0.33333 0.66667 0.74668 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  O1 O 0.33333 0.66667 0.95336 1.00000
  O2 O 0.30307 0.34094 0.36261 1.00000
  O3 O 0.65906 0.96213 0.36261 1.00000
  O4 O 0.66667 0.33333 0.04664 1.00000
  O5 O 0.34094 0.03787 0.63739 1.00000
  O6 O 0.69693 0.65906 0.63739 1.00000
  O7 O 0.96213 0.30307 0.63739 1.00000
  O8 O 0.03787 0.69693 0.36261 1.00000
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