Navigation

HEAS Data Platform · Materials Science Database

Li3Mn4O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1177617 · Space group: P-1 (#2)

Basic Information

Formula
Li3Mn4O8
MP-ID
mp-1177617
Elements
3
Sites
30
Density
4.0641
g/cm³
Volume
301.19
ų
Cell a
6.0812
Å
Cell b
6.1075
Å
Cell c
8.1236
Å
α Angle
90.66
°
β Angle
90.44
°
γ Angle
93.30
°
Space Group
P-1
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
18.09 4.9043 100.0 (0,1,-1)
18.17 4.8822 92.2 (1,0,-1)
21.24 4.1832 35.5 (1,1,0)
21.88 4.0614 40.0 (0,0,2)
29.30 3.0485 18.6 (0,2,0)
29.43 3.0355 18.0 (2,0,0)
29.80 2.9980 15.3 (1,-1,2)
29.88 2.9902 14.7 (1,-1,-2)
33.90 2.6440 6.5 (1,-2,1)
34.04 2.6337 9.1 (2,-1,-1)
35.62 2.5205 11.3 (1,2,1)
35.68 2.5161 9.1 (2,1,1)
36.45 2.4652 12.1 (1,0,3)
36.47 2.4637 10.4 (0,1,3)
36.65 2.4521 12.2 (0,2,-2)
36.82 2.4411 11.4 (2,0,-2)
37.08 2.4243 10.8 (0,2,2)
37.12 2.4218 10.8 (2,0,2)
40.72 2.2157 79.4 (2,-2,0)
43.26 2.0916 69.2 (2,2,0)
44.62 2.0307 63.6 (0,0,4)
46.17 1.9660 1.6 (0,3,1)
46.29 1.9615 4.0 (1,-3,0)
46.33 1.9598 1.6 (3,0,1)
Get direct link

Energy Properties

Formation Energy/atom
-2.06544
eV/atom
Energy/atom
-7.52934
eV/atom
Energy above Hull
0.0569
eV/atom
Uncorrected Energy
-6.7181
eV/atom
Volume/atom
10.04
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
30.0007
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.099610
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.533
Element Family
Metalloid-Nonmetal
Solute Fraction
0.467
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0096
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3939
J/mol·K
Ω Parameter
0.7277
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.220%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0821
smaller = more stable mixing
VEC
4.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.056
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9190
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.493
Family
O-rich Multi-Component
Matrix Element
O · 0.533

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1177617
Reference Citation

The crystal structure and related material properties of Li3Mn4O8 were obtained from the Materials Project database (MP-ID: mp-1177617, 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_Li3Mn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08122500
_cell_length_b   6.10748309
_cell_length_c   8.12356407
_cell_angle_alpha   90.65564202
_cell_angle_beta   90.43569131
_cell_angle_gamma   93.29572144
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn4O8
_chemical_formula_sum   'Li6 Mn8 O16'
_cell_volume   301.18807813
_cell_formula_units_Z   2
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
  Li  Li0  1  0.25961900  0.74062900  0.75027400  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  Li  Li2  1  0.00000000  0.00000000  0.00000000  1.0
  Li  Li3  1  0.74038100  0.25937100  0.24972600  1.0
  Li  Li4  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li5  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn6  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn7  1  0.25061800  0.75002300  0.25027500  1.0
  Mn  Mn8  1  0.24738600  0.25019700  0.25081400  1.0
  Mn  Mn9  1  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn10  1  0.74991300  0.75236000  0.24988600  1.0
  Mn  Mn11  1  0.25008700  0.24764000  0.75011400  1.0
  Mn  Mn12  1  0.75261400  0.74980300  0.74918600  1.0
  Mn  Mn13  1  0.74938200  0.24997700  0.74972500  1.0
  O  O14  1  0.98123300  0.49430900  0.76134100  1.0
  O  O15  1  0.21881500  0.28237600  0.99322000  1.0
  O  O16  1  0.23070900  0.73043900  0.01054500  1.0
  O  O17  1  0.48058300  0.99326200  0.26108400  1.0
  O  O18  1  0.51578800  0.46778600  0.75071900  1.0
  O  O19  1  0.78118500  0.71762400  0.00678000  1.0
  O  O20  1  0.76929100  0.26956100  0.98945500  1.0
  O  O21  1  0.02023000  0.96369300  0.25075900  1.0
  O  O22  1  0.01876700  0.50569100  0.23865900  1.0
  O  O23  1  0.27082800  0.76936100  0.48989400  1.0
  O  O24  1  0.27920900  0.21759100  0.50780500  1.0
  O  O25  1  0.48421200  0.53221400  0.24928100  1.0
  O  O26  1  0.72917200  0.23063900  0.51010600  1.0
  O  O27  1  0.72079100  0.78240900  0.49219500  1.0
  O  O28  1  0.97977000  0.03630700  0.74924100  1.0
  O  O29  1  0.51941700  0.00673800  0.73891600  1.0
Get direct link