Na3Co4(BO3)4

Alexandria ALEX

Alex-ID: agm008692255 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na3Co4(BO3)4

Alex-ID

agm008692255

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

266.10

Å³

Cell a

5.3464

Cell b

6.4136

Cell c

7.8300

α angle

97.61

β angle

90.24

γ angle

90.71

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na3Co4(BO3)4

3.00 · 13.0%

4.00 · 17.4%

12.00 · 52.2%

Energy & Stability

Energy above hull

0.0740

eV/atom

Formation energy

-2.1042

eV/atom

Corrected total energy

-167.0572

Raw total energy

-151.1337

Electronic Structure

Indirect band gap

0.8082

Direct band gap

0.9028

DOS at Fermi level

-0.1448

Total magnetisation

13.0085

μB

Additional Information

Prototype ID

A3B4C4D12_0_spg1

Decomposition

CoO Na2B4O7 NaBO2 Co3O4

Computed at

2024-04-06 16:37:37

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: agm008692255).

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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008692255
data_agm008692255
_cell_length_a     5.34636
_cell_length_b     6.41358
_cell_length_c     7.83003
_cell_angle_alpha  97.60932
_cell_angle_beta   90.23655
_cell_angle_gamma  90.70798
_cell_volume       266.09693
_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 0.40921 0.10284 0.83312 1.00000
  Na2 Na 0.06797 0.40140 0.63844 1.00000
  Na3 Na 0.60492 0.90324 0.18897 1.00000
  Co1 Co 0.59544 0.56797 0.82237 1.00000
  Co2 Co 0.90524 0.91642 0.68677 1.00000
  Co3 Co 0.09996 0.04586 0.33388 1.00000
  Co4 Co 0.39527 0.44365 0.18829 1.00000
  B1 B 0.58272 0.23348 0.49154 1.00000
  B2 B 0.10036 0.73220 0.99548 1.00000
  B3 B 0.90755 0.27065 0.00508 1.00000
  B4 B 0.40647 0.76066 0.51399 1.00000
  O1 O 0.65428 0.32401 0.02435 1.00000
  O2 O 0.98876 0.16795 0.85048 1.00000
  O3 O 0.95777 0.67240 0.84567 1.00000
  O4 O 0.81810 0.14646 0.48265 1.00000
  O5 O 0.49214 0.33840 0.64257 1.00000
  O6 O 0.42487 0.20036 0.34504 1.00000
  O7 O 0.55625 0.79987 0.66064 1.00000
  O8 O 0.49913 0.64739 0.36440 1.00000
  O9 O 0.16941 0.84251 0.51400 1.00000
  O10 O 0.07596 0.32564 0.14073 1.00000
  O11 O 0.00549 0.86595 0.12601 1.00000
  O12 O 0.34884 0.65932 0.00564 1.00000

Get direct link