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NaMnSbO3

Alexandria ALEX

Alex-ID: agm005023697 · Space group: Cmcm (#63)

Basic Information

Formula
NaMnSbO3
Alex-ID
agm005023697
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
217.92
ų
Cell a
4.1778
Å
Cell b
6.1488
Å
Cell c
9.0198
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMnSbO3
Na
2.00 · 16.7%
Mn
2.00 · 16.7%
Sb
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3779
eV/atom
Formation energy
-1.5323
eV/atom
Corrected total energy
-77.3583
eV
Raw total energy
-69.7829
eV

Electronic Structure

Indirect band gap
2.4860
eV
Direct band gap
2.6587
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9006
μB

Additional Information

Prototype ID

ABCD3_624_spg63

Decomposition

Na3Mn2SbO6 MnO Mn(SbO2)2 Sb

Computed at

2022-07-09 13:59:25.690111

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: agm005023697).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005023697
data_agm005023697
_cell_length_a     4.17783
_cell_length_b     6.14879
_cell_length_c     9.01980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.86029
_cell_volume       217.92454
_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 0.79736 0.59473 0.75000 1.00000
  Na2 Na 0.20264 0.40527 0.25000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.52162 0.04324 0.75000 1.00000
  Sb2 Sb 0.47838 0.95676 0.25000 1.00000
  O1 O 0.59493 0.18987 0.41309 1.00000
  O2 O 0.40507 0.81013 0.58691 1.00000
  O3 O 0.40507 0.81013 0.91309 1.00000
  O4 O 0.59493 0.18987 0.08691 1.00000
  O5 O 0.00052 0.00104 0.75000 1.00000
  O6 O 0.99948 0.99896 0.25000 1.00000
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