Na4FeNi3(BO3)4

Alexandria ALEX

Alex-ID: agm010976299 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na4FeNi3(BO3)4

Alex-ID

agm010976299

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

260.22

Å³

Cell a

5.4354

Cell b

5.5847

Cell c

10.5687

α angle

71.63

β angle

106.90

γ angle

119.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4FeNi3(BO3)4

4.00 · 16.7%

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0819

eV/atom

Formation energy

-2.0423

eV/atom

Corrected total energy

-166.3150

Raw total energy

-148.6625

Electronic Structure

Indirect band gap

2.8718

Direct band gap

2.8718

DOS at Fermi level

0.0000

Total magnetisation

6.0024

μB

Additional Information

Prototype ID

AB3C4D4E12_6_spg1

Decomposition

NiO FeNi2BO5 NaBO2 NaFeO2 Ni

Computed at

2024-05-02 03:29:21.553516

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: agm010976299).

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 agm010976299
data_agm010976299
_cell_length_a     5.43545
_cell_length_b     5.58474
_cell_length_c     10.56867
_cell_angle_alpha  71.62835
_cell_angle_beta   106.90392
_cell_angle_gamma  119.98625
_cell_volume       260.22485
_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 0.54312 0.78815 0.11515 1.00000
  Na2 Na 0.95758 0.71365 0.38758 1.00000
  Na3 Na 0.04033 0.28546 0.61471 1.00000
  Na4 Na 0.45462 0.21303 0.88094 1.00000
  Fe1 Fe 0.91385 0.49033 0.13611 1.00000
  Ni1 Ni 0.59205 0.01091 0.36968 1.00000
  Ni2 Ni 0.40678 0.98482 0.63263 1.00000
  Ni3 Ni 0.09058 0.51470 0.86451 1.00000
  B1 B 0.21883 0.13342 0.12830 1.00000
  B2 B 0.28629 0.36879 0.37575 1.00000
  B3 B 0.71263 0.62810 0.62760 1.00000
  B4 B 0.78332 0.87019 0.86815 1.00000
  O1 O 0.50204 0.16909 0.15071 1.00000
  O2 O 0.15722 0.36425 0.07673 1.00000
  O3 O 0.00249 0.86577 0.16062 1.00000
  O4 O 0.00187 0.32607 0.36181 1.00000
  O5 O 0.49890 0.63667 0.33993 1.00000
  O6 O 0.35047 0.13872 0.42227 1.00000
  O7 O 0.64825 0.85797 0.57874 1.00000
  O8 O 0.49749 0.36051 0.65826 1.00000
  O9 O 0.99903 0.67099 0.64690 1.00000
  O10 O 0.99884 0.13886 0.83897 1.00000
  O11 O 0.84639 0.64071 0.91481 1.00000
  O12 O 0.49702 0.82885 0.84915 1.00000

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