Na4Mn3Zn(BO3)4

Alexandria ALEX

Alex-ID: agm010976459 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na4Mn3Zn(BO3)4

Alex-ID

agm010976459

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

279.96

Å³

Cell a

5.5352

Cell b

5.5470

Cell c

10.4722

α angle

90.85

β angle

90.97

γ angle

119.41

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

0.0128

eV/atom

Formation energy

-2.3687

eV/atom

Corrected total energy

-177.1209

Raw total energy

-163.6508

Electronic Structure

Indirect band gap

2.2831

Direct band gap

2.2831

DOS at Fermi level

0.0000

Total magnetisation

15.0000

μB

Additional Information

Prototype ID

AB3C4D4E12_1_spg1

Decomposition

NaMnBO3 ZnO NaBO2

Computed at

2024-05-10 23:27:01.769431

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: agm010976459).

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 agm010976459
data_agm010976459
_cell_length_a     5.53520
_cell_length_b     5.54703
_cell_length_c     10.47217
_cell_angle_alpha  90.84647
_cell_angle_beta   90.97469
_cell_angle_gamma  119.41061
_cell_volume       279.95868
_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 0.67703 0.66690 0.64154 1.00000
  Na2 Na 0.67004 0.67821 0.13407 1.00000
  Na3 Na 0.32788 0.33517 0.37840 1.00000
  Na4 Na 0.33313 0.32989 0.88223 1.00000
  Mn1 Mn 0.32987 0.98172 0.13183 1.00000
  Mn2 Mn 0.98092 0.32535 0.63637 1.00000
  Mn3 Mn 0.02199 0.67383 0.38317 1.00000
  Zn1 Zn 0.67421 0.02239 0.88312 1.00000
  B1 B 0.99651 0.32908 0.13109 1.00000
  B2 B 0.67488 0.00685 0.38175 1.00000
  B3 B 0.32971 0.99408 0.63817 1.00000
  B4 B 0.00555 0.67769 0.88234 1.00000
  O1 O 0.89151 0.25832 0.43014 1.00000
  O2 O 0.74341 0.11213 0.08375 1.00000
  O3 O 0.00977 0.57469 0.17472 1.00000
  O4 O 0.42781 0.99393 0.33952 1.00000
  O5 O 0.77489 0.71578 0.87753 1.00000
  O6 O 0.70383 0.77269 0.37480 1.00000
  O7 O 0.30120 0.22867 0.64422 1.00000
  O8 O 0.23168 0.30055 0.13655 1.00000
  O9 O 0.57710 0.00630 0.67982 1.00000
  O10 O 0.97881 0.42225 0.84399 1.00000
  O11 O 0.26558 0.89173 0.92506 1.00000
  O12 O 0.11330 0.74239 0.58960 1.00000

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