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Na3MgNi2(BO3)3

Alexandria ALEX

Alex-ID: agm010840352 · Space group: Pm (#6)

Basic Information

Formula
Na3MgNi2(BO3)3
Alex-ID
agm010840352
Elements
5
Sites
18
Space group
Pm (#6)
Crystal system
monoclinic
Volume
198.52
ų
Cell a
3.1387
Å
Cell b
8.5253
Å
Cell c
8.5475
Å
α angle
60.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3MgNi2(BO3)3
Na
3.00 · 16.7%
Mg
1.00 · 5.6%
Ni
2.00 · 11.1%
B
3.00 · 16.7%
O
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-2.2312
eV/atom
Corrected total energy
-121.9376
eV
Raw total energy
-111.2890
eV

Electronic Structure

Indirect band gap
3.0385
eV
Direct band gap
3.0604
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9518
μB

Additional Information

Prototype ID

AB2C3D3E9_3_spg6

Decomposition

NaBO2 MgNi2O3

Computed at

2024-04-21 08:17:58.604085

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: agm010840352).

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 agm010840352
data_agm010840352
_cell_length_a     3.13869
_cell_length_b     8.52531
_cell_length_c     8.54751
_cell_angle_alpha  60.22584
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.52379
_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 0.00000 0.98018 0.73004 1.00000
  Na2 Na 0.00000 0.28722 0.98497 1.00000
  Na3 Na 0.00000 0.72962 0.28789 1.00000
  Mg1 Mg 0.50000 0.36927 0.62014 1.00000
  Ni1 Ni 0.50000 0.01313 0.37242 1.00000
  Ni2 Ni 0.50000 0.61510 0.01187 1.00000
  B1 B 0.50000 0.99895 0.00203 1.00000
  B2 B 0.00000 0.66815 0.66525 1.00000
  B3 B 0.00000 0.33374 0.33196 1.00000
  O1 O 0.50000 0.87059 0.94752 1.00000
  O2 O 0.00000 0.61323 0.84914 1.00000
  O3 O 0.50000 0.17996 0.87146 1.00000
  O4 O 0.00000 0.85229 0.53756 1.00000
  O5 O 0.00000 0.53918 0.61093 1.00000
  O6 O 0.00000 0.28718 0.51205 1.00000
  O7 O 0.50000 0.94516 0.18362 1.00000
  O8 O 0.00000 0.51610 0.19913 1.00000
  O9 O 0.00000 0.20093 0.28201 1.00000
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