Na6MnCu3(BiO6)2

Alexandria ALEX

Alex-ID: agm010854565 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na6MnCu3(BiO6)2

Alex-ID

agm010854565

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

300.34

Å³

Cell a

5.4913

Cell b

5.6996

Cell c

10.0715

α angle

91.96

β angle

95.99

γ angle

106.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na6MnCu3(BiO6)2

6.00 · 25.0%

1.00 · 4.2%

3.00 · 12.5%

2.00 · 8.3%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0670

eV/atom

Formation energy

-1.5122

eV/atom

Corrected total energy

-133.1169

Raw total energy

-123.0085

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1825

DOS at Fermi level

2.1538

Total magnetisation

-0.0276

μB

Additional Information

Prototype ID

AB2C3D6E12_4_spg3

Decomposition

Na2BiO3 NaCu3O4 NaMnO2

Computed at

2024-05-04 19:14:04.182857

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: agm010854565).

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 agm010854565
data_agm010854565
_cell_length_a     5.49127
_cell_length_b     5.69960
_cell_length_c     10.07146
_cell_angle_alpha  91.95552
_cell_angle_beta   95.99218
_cell_angle_gamma  106.23015
_cell_volume       300.33907
_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 0.50547 0.50814 0.99732 1.00000
  Na2 Na 0.99129 0.49690 0.17035 1.00000
  Na3 Na 0.01119 0.51027 0.82675 1.00000
  Na4 Na 0.99490 0.49494 0.49826 1.00000
  Na5 Na 0.49706 0.49319 0.67659 1.00000
  Na6 Na 0.48812 0.49405 0.33052 1.00000
  Mn1 Mn 0.00487 0.99735 0.66699 1.00000
  Cu1 Cu 0.50527 0.00689 0.83162 1.00000
  Cu2 Cu 0.50366 0.00330 0.16414 1.00000
  Cu3 Cu 0.98923 0.99601 0.33247 1.00000
  Bi1 Bi 0.00486 0.00690 0.00122 1.00000
  Bi2 Bi 0.49591 0.99395 0.49536 1.00000
  O1 O 0.23132 0.18790 0.83084 1.00000
  O2 O 0.25030 0.77687 0.02460 1.00000
  O3 O 0.75926 0.23646 0.97009 1.00000
  O4 O 0.28567 0.23701 0.14692 1.00000
  O5 O 0.74053 0.78633 0.84247 1.00000
  O6 O 0.77576 0.82417 0.16013 1.00000
  O7 O 0.72780 0.18605 0.32604 1.00000
  O8 O 0.75894 0.75852 0.53908 1.00000
  O9 O 0.21947 0.21161 0.49005 1.00000
  O10 O 0.79711 0.22111 0.65604 1.00000
  O11 O 0.20117 0.76217 0.34501 1.00000
  O12 O 0.26083 0.80991 0.67716 1.00000

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