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Na3Li5Mn5O9

Alexandria ALEX

Alex-ID: agm005230130 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Na3Li5Mn5O9
Alex-ID
agm005230130
Elements
4
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
267.46
ų
Cell a
5.9090
Å
Cell b
5.9078
Å
Cell c
9.0017
Å
α angle
96.19
°
β angle
95.91
°
γ angle
119.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Li5Mn5O9
Na
3.00 · 13.6%
Li
5.00 · 22.7%
Mn
5.00 · 22.7%
O
9.00 · 40.9%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-1.8944
eV/atom
Corrected total energy
-145.6738
eV
Raw total energy
-130.9490
eV

Electronic Structure

Indirect band gap
0.5351
eV
Direct band gap
0.5351
eV
DOS at Fermi level
-0.0419
Total magnetisation
25.0000
μB

Additional Information

Prototype ID

A3B5C5D9_1_spg1

Decomposition

Li4MnO3 Na2Mn2O3 MnO

Computed at

2023-05-09 01:21:06.213834

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: agm005230130).

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 agm005230130
data_agm005230130
_cell_length_a     5.90899
_cell_length_b     5.90781
_cell_length_c     9.00174
_cell_angle_alpha  96.18889
_cell_angle_beta   95.91369
_cell_angle_gamma  119.49619
_cell_volume       267.45775
_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 0.51470 0.51319 0.52035 1.00000
  Na2 Na 0.16112 0.82890 0.52008 1.00000
  Na3 Na 0.84345 0.14453 0.51894 1.00000
  Li1 Li 0.30385 0.24130 0.95690 1.00000
  Li2 Li 0.02069 0.36974 0.04225 1.00000
  Li3 Li 0.62288 0.96770 0.96052 1.00000
  Li4 Li 0.72485 0.65999 0.01654 1.00000
  Li5 Li 0.91206 0.89673 0.77354 1.00000
  Mn1 Mn 0.09351 0.07240 0.23986 1.00000
  Mn2 Mn 0.23323 0.56640 0.77481 1.00000
  Mn3 Mn 0.42987 0.75443 0.24092 1.00000
  Mn4 Mn 0.59831 0.25023 0.76211 1.00000
  Mn5 Mn 0.73898 0.39862 0.25002 1.00000
  O1 O 0.97342 0.01304 0.00993 1.00000
  O2 O 0.22666 0.21013 0.71064 1.00000
  O3 O 0.37042 0.62242 0.00934 1.00000
  O4 O 0.11187 0.43703 0.31234 1.00000
  O5 O 0.55860 0.87972 0.71012 1.00000
  O6 O 0.78486 0.77116 0.32995 1.00000
  O7 O 0.44708 0.10157 0.34097 1.00000
  O8 O 0.66926 0.31614 0.00891 1.00000
  O9 O 0.89002 0.54765 0.68001 1.00000
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