Na3Fe4(BO3)4

Alexandria ALEX

Alex-ID: agm008693299 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na3Fe4(BO3)4

Alex-ID

agm008693299

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

270.82

Å³

Cell a

5.4983

Cell b

6.0254

Cell c

8.2941

α angle

81.42

β angle

85.90

γ angle

87.28

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na3Fe4(BO3)4

3.00 · 13.0%

4.00 · 17.4%

12.00 · 52.2%

Energy & Stability

Energy above hull

0.0529

eV/atom

Formation energy

-2.2816

eV/atom

Corrected total energy

-176.4926

Raw total energy

-157.1332

Electronic Structure

Indirect band gap

1.4891

Direct band gap

1.4895

DOS at Fermi level

-0.0003

Total magnetisation

17.0007

μB

Additional Information

Prototype ID

A3B4C4D12_24_spg1

Decomposition

Fe3BO5 FeO NaBO2

Computed at

2024-04-21 11:07:44.120441

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: agm008693299).

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 agm008693299
data_agm008693299
_cell_length_a     5.49832
_cell_length_b     6.02541
_cell_length_c     8.29413
_cell_angle_alpha  81.42042
_cell_angle_beta   85.90040
_cell_angle_gamma  87.28002
_cell_volume       270.82267
_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 0.89947 0.61823 0.16293 1.00000
  Na2 Na 0.42702 0.05352 0.65827 1.00000
  Na3 Na 0.08446 0.41611 0.83158 1.00000
  Fe1 Fe 0.39750 0.74311 0.98826 1.00000
  Fe2 Fe 0.89938 0.25605 0.47993 1.00000
  Fe3 Fe 0.10844 0.74504 0.50499 1.00000
  Fe4 Fe 0.60041 0.22222 0.03226 1.00000
  B1 B 0.09150 0.09481 0.17718 1.00000
  B2 B 0.41191 0.41392 0.32622 1.00000
  B3 B 0.58948 0.56202 0.67576 1.00000
  B4 B 0.90683 0.91943 0.81951 1.00000
  O1 O 0.94712 0.24586 0.08168 1.00000
  O2 O 0.00185 0.01112 0.33830 1.00000
  O3 O 0.31921 0.02523 0.12029 1.00000
  O4 O 0.50008 0.50621 0.17255 1.00000
  O5 O 0.56139 0.28356 0.43223 1.00000
  O6 O 0.16252 0.45020 0.37364 1.00000
  O7 O 0.83401 0.52116 0.61379 1.00000
  O8 O 0.43723 0.70652 0.58323 1.00000
  O9 O 0.51113 0.46024 0.83102 1.00000
  O10 O 0.66833 0.95316 0.87511 1.00000
  O11 O 0.99489 0.03675 0.66593 1.00000
  O12 O 0.06332 0.77279 0.90660 1.00000

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