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K2NaMnO4

Alexandria ALEX

Alex-ID: agm004764950 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
K2NaMnO4
Alex-ID
agm004764950
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
325.46
ų
Cell a
5.4331
Å
Cell b
6.3231
Å
Cell c
10.8374
Å
α angle
83.82
°
β angle
75.48
°
γ angle
64.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaMnO4
K
4.00 · 25.0%
Na
2.00 · 12.5%
Mn
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2043
eV/atom
Formation energy
-1.6183
eV/atom
Corrected total energy
-90.9440
eV
Raw total energy
-81.9640
eV

Electronic Structure

Indirect band gap
1.6514
eV
Direct band gap
1.7538
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

K2NaMnO4

Computed at

2022-07-19 00:12:27.233957

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: agm004764950).

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 agm004764950
data_agm004764950
_cell_length_a     5.43306
_cell_length_b     6.32310
_cell_length_c     10.83740
_cell_angle_alpha  83.81784
_cell_angle_beta   75.48327
_cell_angle_gamma  64.55655
_cell_volume       325.46260
_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
  K1 K 0.18444 1.00000 0.63113 1.00000
  K2 K 0.81556 0.00000 0.36887 1.00000
  K3 K 0.56556 0.50000 0.86887 1.00000
  K4 K 0.93444 0.50000 0.13113 1.00000
  Na1 Na 0.75000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.25000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  O1 O 0.36075 0.81750 0.08947 1.00000
  O2 O 0.26771 0.18250 0.91053 1.00000
  O3 O 0.82176 0.81750 0.91053 1.00000
  O4 O 0.54979 0.18250 0.08947 1.00000
  O5 O 0.38925 0.68250 0.41053 1.00000
  O6 O 0.48229 0.31750 0.58947 1.00000
  O7 O 0.92824 0.68250 0.58947 1.00000
  O8 O 0.20021 0.31750 0.41053 1.00000
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