Na4FeCo3(BO3)4

Alexandria ALEX

Alex-ID: agm010975930 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na4FeCo3(BO3)4

Alex-ID

agm010975930

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

314.73

Å³

Cell a

5.3919

Cell b

7.1772

Cell c

8.8931

α angle

103.40

β angle

88.51

γ angle

109.67

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4FeCo3(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

0.0118

eV/atom

Formation energy

-2.1977

eV/atom

Corrected total energy

-174.0635

Raw total energy

-157.2811

Electronic Structure

Indirect band gap

2.5558

Direct band gap

2.5598

DOS at Fermi level

0.0000

Total magnetisation

13.0102

μB

Additional Information

Prototype ID

AB3C4D4E12_6_spg1

Decomposition

Na3FeB4O9 CoO NaBO2 NaFeO2 Co

Computed at

2024-05-11 01:04:08.263044

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: agm010975930).

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 agm010975930
data_agm010975930
_cell_length_a     5.39191
_cell_length_b     7.17719
_cell_length_c     8.89310
_cell_angle_alpha  103.40059
_cell_angle_beta   88.51153
_cell_angle_gamma  109.67495
_cell_volume       314.72692
_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 0.29302 0.64897 0.02367 1.00000
  Na2 Na 0.79205 0.65005 0.53643 1.00000
  Na3 Na 0.20842 0.34771 0.46846 1.00000
  Na4 Na 0.70359 0.34164 0.96863 1.00000
  Fe1 Fe 0.88793 0.84399 0.21549 1.00000
  Co1 Co 0.38814 0.85003 0.71269 1.00000
  Co2 Co 0.11486 0.15000 0.78427 1.00000
  Co3 Co 0.61159 0.15020 0.28453 1.00000
  B1 B 0.33004 0.77492 0.37812 1.00000
  B2 B 0.16996 0.23176 0.12510 1.00000
  B3 B 0.82763 0.76774 0.87320 1.00000
  B4 B 0.67349 0.22953 0.62449 1.00000
  O1 O 0.51148 0.84678 0.27030 1.00000
  O2 O 0.40436 0.70588 0.49693 1.00000
  O3 O 0.57237 0.75215 0.84287 1.00000
  O4 O 0.07493 0.77025 0.36241 1.00000
  O5 O 0.02479 0.84805 0.77602 1.00000
  O6 O 0.10415 0.29605 0.00061 1.00000
  O7 O 0.88864 0.69878 0.99630 1.00000
  O8 O 0.97608 0.15559 0.22561 1.00000
  O9 O 0.92997 0.24475 0.65190 1.00000
  O10 O 0.42631 0.24751 0.15403 1.00000
  O11 O 0.60520 0.29538 0.50199 1.00000
  O12 O 0.48100 0.15229 0.72595 1.00000

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