Na4Mg3Ni(BO3)4

Alexandria ALEX

Alex-ID: agm010977408 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na4Mg3Ni(BO3)4

Alex-ID

agm010977408

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

263.13

Å³

Cell a

5.4523

Cell b

5.4402

Cell c

10.1513

α angle

90.18

β angle

89.45

γ angle

60.92

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

0.0208

eV/atom

Formation energy

-2.5657

eV/atom

Corrected total energy

-163.6286

Raw total energy

-153.0371

Electronic Structure

Indirect band gap

3.2081

Direct band gap

3.2081

DOS at Fermi level

0.0000

Total magnetisation

1.9284

μB

Additional Information

Prototype ID

AB3C4D4E12_1_spg1

Decomposition

NaBO2 Mg2NiO3 Mg5NiO6

Computed at

2024-08-25 00:08:25.239766

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: agm010977408).

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 agm010977408
data_agm010977408
_cell_length_a     5.45230
_cell_length_b     5.44022
_cell_length_c     10.15134
_cell_angle_alpha  90.18346
_cell_angle_beta   89.44576
_cell_angle_gamma  60.92287
_cell_volume       263.13352
_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 0.32678 0.67406 0.62994 1.00000
  Na2 Na 0.32571 0.67020 0.13858 1.00000
  Na3 Na 0.67274 0.32854 0.38463 1.00000
  Na4 Na 0.66830 0.33351 0.88286 1.00000
  Mg1 Mg 0.97215 0.67271 0.88314 1.00000
  Mg2 Mg 0.02349 0.32895 0.13392 1.00000
  Mg3 Mg 0.66850 0.97562 0.63476 1.00000
  Ni1 Ni 0.32901 0.03422 0.38298 1.00000
  B1 B 0.67420 0.99429 0.13522 1.00000
  B2 B 0.99385 0.67738 0.38260 1.00000
  B3 B 0.00364 0.32689 0.63338 1.00000
  B4 B 0.32179 0.00808 0.88223 1.00000
  O1 O 0.73602 0.88208 0.43406 1.00000
  O2 O 0.87811 0.73524 0.08455 1.00000
  O3 O 0.41765 0.02311 0.18052 1.00000
  O4 O 0.01538 0.42629 0.33468 1.00000
  O5 O 0.27395 0.77991 0.87708 1.00000
  O6 O 0.22584 0.71894 0.37889 1.00000
  O7 O 0.77653 0.27826 0.63695 1.00000
  O8 O 0.72078 0.22292 0.13973 1.00000
  O9 O 0.97596 0.58035 0.68018 1.00000
  O10 O 0.57711 0.97981 0.83671 1.00000
  O11 O 0.11664 0.26757 0.93272 1.00000
  O12 O 0.26526 0.12168 0.58349 1.00000

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