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Na3Li6Mn5O9

High-Entropy Materials HEA

MP-ID: mp-765723 · Space group: P1 (#1)

Basic Information

Formula
Na3Li6Mn5O9
MP-ID
mp-765723
Elements
4
Sites
23
Density
3.2222
g/cm³
Volume
272.77
ų
Cell a
5.8818
Å
Cell b
5.8944
Å
Cell c
9.2760
Å
α Angle
96.04
°
β Angle
96.15
°
γ Angle
119.79
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.76 9.0660 24.9 (0,0,1)
17.41 5.0939 4.8 (1,-1,0)
17.64 5.0284 8.9 (0,1,0)
17.68 5.0167 8.3 (1,0,0)
18.54 4.7857 5.0 (0,1,-1)
18.57 4.7791 5.9 (1,0,-1)
19.58 4.5330 100.0 (0,0,2)
19.98 4.4437 6.6 (1,-1,-1)
20.01 4.4381 6.9 (1,-1,1)
21.73 4.0904 2.1 (0,1,1)
21.77 4.0819 2.2 (1,0,1)
23.90 3.7239 8.8 (0,1,-2)
23.90 3.7225 8.8 (1,0,-2)
26.30 3.3888 1.8 (1,-1,-2)
26.34 3.3838 1.9 (1,-1,2)
28.84 3.0961 4.0 (0,1,2)
28.88 3.0914 3.8 (1,0,2)
29.56 3.0220 3.9 (0,0,3)
30.45 2.9358 40.2 (1,1,-1)
30.50 2.9305 37.8 (1,-2,0)
30.58 2.9236 38.4 (2,-1,0)
30.98 2.8864 16.1 (1,1,0)
31.06 2.8793 20.1 (1,-2,1)
31.11 2.8750 20.5 (2,-1,-1)
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Energy Properties

Formation Energy/atom
-1.79642
eV/atom
Energy/atom
-6.39731
eV/atom
Energy above Hull
0.0947
eV/atom
Uncorrected Energy
-5.7659
eV/atom
Volume/atom
11.86
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
24.1652
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.088590
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.391
Element Family
Metalloid-Nonmetal
Solute Fraction
0.609
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3151
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.9339
J/mol·K
Ω Parameter
0.8001
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.060%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1281
smaller = more stable mixing
VEC
3.478
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.085
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9487
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-765723
Reference Citation

The crystal structure and related material properties of Na3Li6Mn5O9 were obtained from the Materials Project database (MP-ID: mp-765723, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Na3Li6Mn5O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88180000
_cell_length_b   5.89436530
_cell_length_c   9.27598841
_cell_angle_alpha   96.03838640
_cell_angle_beta   96.14509267
_cell_angle_gamma   119.79230397
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Li6Mn5O9
_chemical_formula_sum   'Na3 Li6 Mn5 O9'
_cell_volume   272.77094245
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.16271600  0.84047900  0.49531600  1.0
  Na  Na1  1  0.83712300  0.16164500  0.49579500  1.0
  Na  Na2  1  0.48142400  0.48416000  0.48702700  1.0
  Li  Li3  1  0.01433600  0.33879700  0.06486500  1.0
  Li  Li4  1  0.33468900  0.01776500  0.06482400  1.0
  Li  Li5  1  0.06822400  0.07125200  0.24705300  1.0
  Li  Li6  1  0.64822700  0.93004600  0.97375700  1.0
  Li  Li7  1  0.36081500  0.36425700  0.96395300  1.0
  Li  Li8  1  0.92000500  0.65470600  0.98120500  1.0
  Mn  Mn9  1  0.26363000  0.58353200  0.75535700  1.0
  Mn  Mn10  1  0.58466700  0.27167400  0.75571700  1.0
  Mn  Mn11  1  0.42496000  0.74748000  0.24135700  1.0
  Mn  Mn12  1  0.74504800  0.42538700  0.24374700  1.0
  Mn  Mn13  1  0.89006400  0.88890700  0.75753900  1.0
  O  O14  1  0.28572500  0.66120300  0.00264600  1.0
  O  O15  1  0.65723300  0.29025300  0.00431800  1.0
  O  O16  1  0.09761600  0.42598500  0.29509000  1.0
  O  O17  1  0.77835700  0.77982500  0.32428100  1.0
  O  O18  1  0.42248600  0.09712800  0.29513000  1.0
  O  O19  1  0.54882900  0.90201000  0.67122300  1.0
  O  O20  1  0.89616800  0.54865100  0.66344500  1.0
  O  O21  1  0.20434000  0.20676800  0.67446700  1.0
  O  O22  1  0.02558400  0.03008700  0.99564400  1.0
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