Na4MgCo3(BO3)4

Alexandria ALEX

Alex-ID: agm010977438 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na4MgCo3(BO3)4

Alex-ID

agm010977438

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

261.34

Å³

Cell a

5.5030

Cell b

5.7986

Cell c

9.6989

α angle

70.78

β angle

105.70

γ angle

115.19

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4MgCo3(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

0.0789

eV/atom

Formation energy

-2.2419

eV/atom

Corrected total energy

-168.2552

Raw total energy

-154.2057

Electronic Structure

Indirect band gap

2.1436

Direct band gap

2.2545

DOS at Fermi level

0.0000

Total magnetisation

-4.9707

μB

Additional Information

Prototype ID

AB3C4D4E12_9_spg1

Decomposition

NaBO2 Mg2CoO3 CoO

Computed at

2024-05-09 12:16:47.653579

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: agm010977438).

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 agm010977438
data_agm010977438
_cell_length_a     5.50298
_cell_length_b     5.79858
_cell_length_c     9.69886
_cell_angle_alpha  70.77840
_cell_angle_beta   105.70070
_cell_angle_gamma  115.18874
_cell_volume       261.34240
_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 0.31223 0.55275 0.21367 1.00000
  Na2 Na 0.81466 0.04506 0.71523 1.00000
  Na3 Na 0.18938 0.95054 0.28631 1.00000
  Na4 Na 0.68331 0.44326 0.78282 1.00000
  Mg1 Mg 0.77617 0.35117 0.38860 1.00000
  Co1 Co 0.27325 0.84366 0.89132 1.00000
  Co2 Co 0.73028 0.16594 0.11394 1.00000
  Co3 Co 0.23146 0.67113 0.61516 1.00000
  B1 B 0.78348 0.69741 0.04439 1.00000
  B2 B 0.28264 0.20041 0.54493 1.00000
  B3 B 0.71521 0.80110 0.45296 1.00000
  B4 B 0.21589 0.29883 0.95491 1.00000
  O1 O 0.59050 0.79826 0.03795 1.00000
  O2 O 0.08546 0.29485 0.53771 1.00000
  O3 O 0.40594 0.26078 0.42508 1.00000
  O4 O 0.85430 0.53035 0.17889 1.00000
  O5 O 0.35663 0.03054 0.67814 1.00000
  O6 O 0.09594 0.23310 0.07612 1.00000
  O7 O 0.89642 0.75200 0.92203 1.00000
  O8 O 0.64609 0.97424 0.32178 1.00000
  O9 O 0.15489 0.47966 0.82582 1.00000
  O10 O 0.59338 0.73522 0.57377 1.00000
  O11 O 0.90901 0.70035 0.45893 1.00000
  O12 O 0.40350 0.18938 0.95957 1.00000

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