Na4Mg3Ni(BO3)4

Alexandria ALEX

Alex-ID: agm010978628 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na4Mg3Ni(BO3)4

Alex-ID

agm010978628

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

262.15

Å³

Cell a

5.5005

Cell b

5.8792

Cell c

8.1730

α angle

83.48

β angle

87.46

γ angle

87.60

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4Mg3Ni(BO3)4

4.00 · 16.7%

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0398

eV/atom

Formation energy

-2.5467

eV/atom

Corrected total energy

-163.1723

Raw total energy

-152.5808

Electronic Structure

Indirect band gap

3.3392

Direct band gap

3.4252

DOS at Fermi level

0.0000

Total magnetisation

1.9137

μB

Additional Information

Prototype ID

AB3C4D4E12_7_spg1

Decomposition

NaBO2 Mg2NiO3 Mg5NiO6

Computed at

2024-04-06 16:51:36

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: agm010978628).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010978628
data_agm010978628
_cell_length_a     5.50049
_cell_length_b     5.87915
_cell_length_c     8.17303
_cell_angle_alpha  83.48276
_cell_angle_beta   87.45991
_cell_angle_gamma  87.59709
_cell_volume       262.15417
_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 0.92697 0.59185 0.16730 1.00000
  Na2 Na 0.42823 0.09656 0.66131 1.00000
  Na3 Na 0.57303 0.90589 0.32978 1.00000
  Na4 Na 0.07373 0.40161 0.84017 1.00000
  Mg1 Mg 0.90838 0.25377 0.48187 1.00000
  Mg2 Mg 0.09722 0.73995 0.51989 1.00000
  Mg3 Mg 0.59015 0.24942 0.01915 1.00000
  Ni1 Ni 0.40203 0.76205 0.97834 1.00000
  B1 B 0.08721 0.08027 0.17543 1.00000
  B2 B 0.41008 0.41850 0.32412 1.00000
  B3 B 0.59211 0.58488 0.67441 1.00000
  B4 B 0.91041 0.91673 0.82617 1.00000
  O1 O 0.93096 0.22786 0.08618 1.00000
  O2 O 0.00926 0.97101 0.33025 1.00000
  O3 O 0.32730 0.04215 0.11560 1.00000
  O4 O 0.49384 0.52735 0.17001 1.00000
  O5 O 0.56711 0.27047 0.41370 1.00000
  O6 O 0.17112 0.45793 0.38214 1.00000
  O7 O 0.83236 0.53740 0.62189 1.00000
  O8 O 0.44240 0.73339 0.57981 1.00000
  O9 O 0.50222 0.47855 0.82771 1.00000
  O10 O 0.67033 0.96662 0.87860 1.00000
  O11 O 0.00107 0.02400 0.67412 1.00000
  O12 O 0.05246 0.76176 0.92205 1.00000

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