Na6MnCu3(SbO6)2

Alexandria ALEX

Alex-ID: agm010852681 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula

Na6MnCu3(SbO6)2

Alex-ID

agm010852681

Elements

Sites

Space group

P2 (#3)

Crystal system

monoclinic

Volume

285.61

Å³

Cell a

5.7903

Cell b

5.9157

Cell c

9.0963

α angle

90.02

β angle

90.00

γ angle

113.56

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na6MnCu3(SbO6)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

0.0416

eV/atom

Formation energy

-1.7040

eV/atom

Corrected total energy

-138.2032

Raw total energy

-128.0949

Electronic Structure

Indirect band gap

0.0160

Direct band gap

0.0263

DOS at Fermi level

3.0852

Total magnetisation

7.8818

μB

Additional Information

Prototype ID

AB2C3D6E12_4_spg3

Decomposition

NaSbO3 NaMnO2 CuO Na3SbO4 Cu

Computed at

2024-04-14 02:50:00

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: agm010852681).

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 agm010852681
data_agm010852681
_cell_length_a     5.79026
_cell_length_b     5.91575
_cell_length_c     9.09627
_cell_angle_alpha  90.01800
_cell_angle_beta   89.99822
_cell_angle_gamma  113.55915
_cell_volume       285.60994
_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 0.47236 0.86723 0.85331 1.00000
  Na2 Na 0.97340 0.86481 0.01903 1.00000
  Na3 Na 0.97337 0.86466 0.67869 1.00000
  Na4 Na 0.97585 0.86309 0.34071 1.00000
  Na5 Na 0.47437 0.86503 0.52345 1.00000
  Na6 Na 0.47455 0.86519 0.17309 1.00000
  Mn1 Mn 0.97409 0.36459 0.51471 1.00000
  Cu1 Cu 0.47415 0.36523 0.67969 1.00000
  Cu2 Cu 0.47416 0.36528 0.01322 1.00000
  Cu3 Cu 0.97421 0.36483 0.17924 1.00000
  Sb1 Sb 0.97422 0.36510 0.85018 1.00000
  Sb2 Sb 0.47400 0.36509 0.34141 1.00000
  O1 O 0.17657 0.59913 0.69400 1.00000
  O2 O 0.23176 0.19522 0.84693 1.00000
  O3 O 0.71661 0.53466 0.84699 1.00000
  O4 O 0.16994 0.58698 0.01374 1.00000
  O5 O 0.77156 0.13095 0.69405 1.00000
  O6 O 0.77841 0.14333 0.01372 1.00000
  O7 O 0.67703 0.58724 0.18104 1.00000
  O8 O 0.71611 0.18221 0.34087 1.00000
  O9 O 0.23163 0.54820 0.34087 1.00000
  O10 O 0.68754 0.57634 0.50759 1.00000
  O11 O 0.27091 0.14300 0.18092 1.00000
  O12 O 0.26023 0.15386 0.50751 1.00000

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