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Na4Mn3BO8

Alexandria ALEX

Alex-ID: agm005256022 · Space group: C2/m (#12)

Basic Information

Formula
Na4Mn3BO8
Alex-ID
agm005256022
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.10
ų
Cell a
5.5808
Å
Cell b
5.5808
Å
Cell c
11.2784
Å
α angle
83.92
°
β angle
83.92
°
γ angle
28.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Mn3BO8
Na
4.00 · 25.0%
Mn
3.00 · 18.8%
B
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3137
eV/atom
Formation energy
-1.8531
eV/atom
Corrected total energy
-108.7772
eV
Raw total energy
-98.1163
eV

Electronic Structure

Indirect band gap
1.6434
eV
Direct band gap
1.9314
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB3C4D8_80_spg12

Decomposition

NaMnO2 NaBO2

Computed at

2023-05-07 01:10:11.267485

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: agm005256022).

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 agm005256022
data_agm005256022
_cell_length_a     5.58079
_cell_length_b     5.58079
_cell_length_c     11.27839
_cell_angle_alpha  83.92110
_cell_angle_beta   83.92110
_cell_angle_gamma  28.96759
_cell_volume       169.10358
_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
  Na1 Na 0.24865 0.24865 0.62839 1.00000
  Na2 Na 0.74883 0.74883 0.88296 1.00000
  Na3 Na 0.25117 0.25117 0.11704 1.00000
  Na4 Na 0.75135 0.75135 0.37161 1.00000
  Mn1 Mn 0.50547 0.50547 0.23468 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.49453 0.49453 0.76532 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  O1 O 0.60502 0.60502 0.55293 1.00000
  O2 O 0.09686 0.09686 0.82249 1.00000
  O3 O 0.58895 0.58895 0.04215 1.00000
  O4 O 0.10766 0.10766 0.29312 1.00000
  O5 O 0.89234 0.89234 0.70688 1.00000
  O6 O 0.41105 0.41105 0.95785 1.00000
  O7 O 0.90314 0.90314 0.17751 1.00000
  O8 O 0.39498 0.39498 0.44707 1.00000
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