Na3Mn4(BO3)4

Alexandria ALEX

Alex-ID: agm008693288 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na3Mn4(BO3)4

Alex-ID

agm008693288

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

278.40

Å³

Cell a

5.5268

Cell b

6.1281

Cell c

8.3244

α angle

82.29

β angle

86.16

γ angle

86.62

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na3Mn4(BO3)4

3.00 · 13.0%

4.00 · 17.4%

12.00 · 52.2%

Energy & Stability

Energy above hull

0.0487

eV/atom

Formation energy

-2.3785

eV/atom

Corrected total energy

-181.5491

Raw total energy

-166.3982

Electronic Structure

Indirect band gap

0.2769

Direct band gap

0.4737

DOS at Fermi level

0.4632

Total magnetisation

19.0000

μB

Additional Information

Prototype ID

A3B4C4D12_24_spg1

Decomposition

NaMnBO3 Na3Mn(BO2)5 Mn3(BO3)2 Mn3O4

Computed at

2024-04-06 16:26:03

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: agm008693288).

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 agm008693288
data_agm008693288
_cell_length_a     5.52676
_cell_length_b     6.12814
_cell_length_c     8.32437
_cell_angle_alpha  82.28590
_cell_angle_beta   86.15855
_cell_angle_gamma  86.62011
_cell_volume       278.40065
_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 0.89713 0.60018 0.15856 1.00000
  Na2 Na 0.43348 0.05487 0.65195 1.00000
  Na3 Na 0.08592 0.40909 0.82989 1.00000
  Mn1 Mn 0.40023 0.74377 0.98382 1.00000
  Mn2 Mn 0.89664 0.26915 0.47755 1.00000
  Mn3 Mn 0.10342 0.75470 0.50748 1.00000
  Mn4 Mn 0.59867 0.21789 0.03025 1.00000
  B1 B 0.09732 0.09904 0.17897 1.00000
  B2 B 0.40606 0.41752 0.32638 1.00000
  B3 B 0.59026 0.56069 0.67520 1.00000
  B4 B 0.90632 0.91589 0.82046 1.00000
  O1 O 0.95857 0.24252 0.07847 1.00000
  O2 O 0.01039 0.03483 0.34245 1.00000
  O3 O 0.32153 0.01252 0.12995 1.00000
  O4 O 0.49575 0.49341 0.17053 1.00000
  O5 O 0.54571 0.28712 0.43513 1.00000
  O6 O 0.16042 0.47266 0.36961 1.00000
  O7 O 0.83538 0.51309 0.61475 1.00000
  O8 O 0.44630 0.71089 0.58633 1.00000
  O9 O 0.51395 0.46100 0.82915 1.00000
  O10 O 0.66628 0.96055 0.87401 1.00000
  O11 O 0.99880 0.02536 0.67076 1.00000
  O12 O 0.04894 0.76051 0.90965 1.00000

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