Na4Mn3Zn(BO3)4

Alexandria ALEX

Alex-ID: agm010979772 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na4Mn3Zn(BO3)4

Alex-ID

agm010979772

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

303.75

Å³

Cell a

5.4884

Cell b

6.8377

Cell c

8.3634

α angle

75.44

β angle

89.52

γ angle

90.57

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4Mn3Zn(BO3)4

4.00 · 16.7%

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0165

eV/atom

Formation energy

-2.3651

eV/atom

Corrected total energy

-177.0326

Raw total energy

-163.5626

Electronic Structure

Indirect band gap

2.3496

Direct band gap

2.3663

DOS at Fermi level

0.0000

Total magnetisation

15.0000

μB

Additional Information

Prototype ID

AB3C4D4E12_7_spg1

Decomposition

NaMnBO3 ZnO NaBO2

Computed at

2024-03-10 05:09:03.777949

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: agm010979772).

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 agm010979772
data_agm010979772
_cell_length_a     5.48837
_cell_length_b     6.83774
_cell_length_c     8.36336
_cell_angle_alpha  75.44405
_cell_angle_beta   89.51874
_cell_angle_gamma  90.56711
_cell_volume       303.75199
_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 0.56894 0.89649 0.78535 1.00000
  Na2 Na 0.93514 0.62177 0.67321 1.00000
  Na3 Na 0.06818 0.39134 0.34164 1.00000
  Na4 Na 0.43421 0.11006 0.20976 1.00000
  Mn1 Mn 0.41944 0.43282 0.82608 1.00000
  Mn2 Mn 0.93794 0.87033 0.28348 1.00000
  Mn3 Mn 0.58043 0.56620 0.17000 1.00000
  Zn1 Zn 0.05918 0.13673 0.72053 1.00000
  B1 B 0.42701 0.72353 0.47079 1.00000
  B2 B 0.91250 0.27378 0.01661 1.00000
  B3 B 0.09122 0.73524 0.98110 1.00000
  B4 B 0.56935 0.26126 0.53025 1.00000
  O1 O 0.33215 0.67310 0.98109 1.00000
  O2 O 0.98818 0.85565 0.83936 1.00000
  O3 O 0.05176 0.33153 0.87035 1.00000
  O4 O 0.17734 0.72523 0.45275 1.00000
  O5 O 0.53185 0.66470 0.62489 1.00000
  O6 O 0.57443 0.78928 0.32724 1.00000
  O7 O 0.41225 0.20880 0.67084 1.00000
  O8 O 0.47620 0.33270 0.37398 1.00000
  O9 O 0.81740 0.23345 0.55206 1.00000
  O10 O 0.94789 0.67178 0.12428 1.00000
  O11 O 0.01732 0.16146 0.15964 1.00000
  O12 O 0.66969 0.33276 0.01473 1.00000

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