Na4ZnCo3(BO3)4

Alexandria ALEX

Alex-ID: agm010977333 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na4ZnCo3(BO3)4

Alex-ID

agm010977333

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

312.51

Å³

Cell a

5.3670

Cell b

7.1914

Cell c

8.8509

α angle

103.73

β angle

88.51

γ angle

109.39

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4ZnCo3(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

0.0090

eV/atom

Formation energy

-2.2057

eV/atom

Corrected total energy

-167.0716

Raw total energy

-153.0221

Electronic Structure

Indirect band gap

2.5780

Direct band gap

2.6229

DOS at Fermi level

0.0000

Total magnetisation

9.0211

μB

Additional Information

Prototype ID

AB3C4D4E12_6_spg1

Decomposition

ZnCo3O4 NaBO2

Computed at

2024-05-03 14:35:45.116598

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: agm010977333).

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 agm010977333
data_agm010977333
_cell_length_a     5.36698
_cell_length_b     7.19144
_cell_length_c     8.85091
_cell_angle_alpha  103.73411
_cell_angle_beta   88.51083
_cell_angle_gamma  109.38779
_cell_volume       312.50679
_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 0.29157 0.65066 0.02664 1.00000
  Na2 Na 0.79295 0.65046 0.53284 1.00000
  Na3 Na 0.20784 0.34904 0.47030 1.00000
  Na4 Na 0.70644 0.34873 0.96976 1.00000
  Zn1 Zn 0.88667 0.84811 0.21671 1.00000
  Co1 Co 0.38731 0.85073 0.71332 1.00000
  Co2 Co 0.11319 0.14996 0.78597 1.00000
  Co3 Co 0.61360 0.14925 0.28424 1.00000
  B1 B 0.32825 0.77131 0.37434 1.00000
  B2 B 0.17231 0.22943 0.12525 1.00000
  B3 B 0.82710 0.76992 0.87534 1.00000
  B4 B 0.67290 0.23043 0.62511 1.00000
  O1 O 0.51635 0.84641 0.26978 1.00000
  O2 O 0.39986 0.70484 0.49601 1.00000
  O3 O 0.57034 0.75342 0.84451 1.00000
  O4 O 0.07025 0.75848 0.35229 1.00000
  O5 O 0.02282 0.84969 0.77624 1.00000
  O6 O 0.10319 0.29669 0.00327 1.00000
  O7 O 0.89206 0.70180 0.99781 1.00000
  O8 O 0.98033 0.15061 0.22657 1.00000
  O9 O 0.93038 0.24700 0.65407 1.00000
  O10 O 0.42987 0.24501 0.15210 1.00000
  O11 O 0.60536 0.29647 0.50214 1.00000
  O12 O 0.47906 0.15155 0.72537 1.00000

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