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MgMn6Nb4O18

Alexandria ALEX

Alex-ID: agm005267455 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgMn6Nb4O18
Alex-ID
agm005267455
Elements
4
Sites
29
Space group
P1 (#1)
Crystal system
triclinic
Volume
385.66
ų
Cell a
5.3980
Å
Cell b
5.4114
Å
Cell c
15.1249
Å
α angle
89.98
°
β angle
99.33
°
γ angle
117.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn6Nb4O18
Mg
1.00 · 3.4%
Mn
6.00 · 20.7%
Nb
4.00 · 13.8%
O
18.00 · 62.1%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
-2.5129
eV/atom
Corrected total energy
-259.0124
eV
Raw total energy
-236.2861
eV

Electronic Structure

Indirect band gap
0.9039
eV
Direct band gap
0.9289
eV
DOS at Fermi level
-0.0424
Total magnetisation
28.0000
μB

Additional Information

Prototype ID

AB4C6D18_19_spg1

Decomposition

Mg2Mn2Nb2O9 MnNb2O6 MgMn3Nb2O9 Mn3O4

Computed at

2023-05-12 17:43:05.640102

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: agm005267455).

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 agm005267455
data_agm005267455
_cell_length_a     5.39800
_cell_length_b     5.41141
_cell_length_c     15.12491
_cell_angle_alpha  89.97952
_cell_angle_beta   99.33127
_cell_angle_gamma  117.39962
_cell_volume       385.66393
_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 0.50799 0.69458 0.45876 1.00000
  Mn1 Mn 0.87355 0.44629 0.30369 1.00000
  Mn2 Mn 0.68194 0.37155 0.02357 1.00000
  Mn3 Mn 0.35282 0.07757 0.56813 1.00000
  Mn4 Mn 0.95761 0.40735 0.51653 1.00000
  Mn5 Mn 0.33609 0.70425 0.00316 1.00000
  Mn6 Mn 0.46594 0.18920 0.81699 1.00000
  Nb1 Nb 0.07555 0.06806 0.13366 1.00000
  Nb2 Nb 0.84039 0.90906 0.85543 1.00000
  Nb3 Nb 0.25651 0.14216 0.33426 1.00000
  Nb4 Nb 0.74997 0.77386 0.66037 1.00000
  O1 O 0.80891 0.22222 0.90293 1.00000
  O2 O 0.05013 0.73983 0.07626 1.00000
  O3 O 0.09854 0.08138 0.74891 1.00000
  O4 O 0.57975 0.93442 0.74384 1.00000
  O5 O 0.59164 0.62045 0.91884 1.00000
  O6 O 0.28744 0.91020 0.42811 1.00000
  O7 O 0.47993 0.17878 0.24104 1.00000
  O8 O 0.32255 0.34701 0.06856 1.00000
  O9 O 0.41623 0.48067 0.57486 1.00000
  O10 O 0.09761 0.33669 0.40435 1.00000
  O11 O 0.08962 0.34399 0.23805 1.00000
  O12 O 0.66306 0.47859 0.39720 1.00000
  O13 O 0.70803 0.52891 0.75793 1.00000
  O14 O 0.72045 0.03128 0.07765 1.00000
  O15 O 0.22615 0.96287 0.90535 1.00000
  O16 O 0.01952 0.73483 0.59934 1.00000
  O17 O 0.71531 0.03073 0.56422 1.00000
  O18 O 0.96160 0.82139 0.25453 1.00000
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