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Li5MnO5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-770101 · Space group: C2/m (#12)

Basic Information

Formula
Li5MnO5
MP-ID
mp-770101
Elements
3
Sites
11
Density
2.7575
g/cm³
Volume
102.16
ų
Cell a
3.9236
Å
Cell b
5.1472
Å
Cell c
5.7824
Å
α Angle
72.60
°
β Angle
90.00
°
γ Angle
67.59
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
16.20 5.4716 100.0 (0,0,1)
19.72 4.5027 21.3 (0,1,0)
21.11 4.2082 46.8 (0,1,1)
24.75 3.5971 40.7 (1,1,0)
24.75 3.5969 40.6 (1,0,0)
27.87 3.2016 6.3 (1,1,1)
27.87 3.2014 6.3 (1,0,-1)
29.49 3.0292 20.3 (0,1,-1)
31.48 2.8419 4.1 (1,1,-1)
31.48 2.8418 4.1 (1,0,1)
32.33 2.7691 3.6 (0,1,2)
32.73 2.7358 2.6 (0,0,2)
37.06 2.4258 2.3 (1,2,1)
37.06 2.4256 2.3 (1,-1,-1)
37.98 2.3690 5.5 (0,2,1)
40.05 2.2514 1.2 (0,2,0)
42.99 2.1041 32.8 (0,2,2)
43.47 2.0817 3.6 (1,2,2)
43.48 2.0816 3.6 (1,-1,-2)
43.93 2.0609 30.8 (0,1,-2)
44.10 2.0535 2.6 (1,1,-2)
44.10 2.0535 2.6 (1,0,2)
45.22 2.0052 1.8 (1,2,-1)
45.22 2.0051 1.8 (1,-1,1)
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Energy Properties

Formation Energy/atom
-1.98712
eV/atom
Energy/atom
-5.93679
eV/atom
Energy above Hull
0.0643
eV/atom
Uncorrected Energy
-5.4729
eV/atom
Volume/atom
9.29
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
1.9992
μB
Mag. Ordering
FiM
Mag. Sites
4
Magnetization/Volume
0.019570
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.455
Element Family
Alkali-AlkEarth
Solute Fraction
0.545
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9348
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7717
J/mol·K
Ω Parameter
0.6115
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.028%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1880
smaller = more stable mixing
VEC
2.909
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.692
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8509
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.418
Family
Li-rich Multi-Component
Matrix Element
Li · 0.455

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-770101
Reference Citation

The crystal structure and related material properties of Li5MnO5 were obtained from the Materials Project database (MP-ID: mp-770101, 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_Li5MnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92354501
_cell_length_b   5.14719249
_cell_length_c   5.78243180
_cell_angle_alpha   72.60035974
_cell_angle_beta   89.99702422
_cell_angle_gamma   67.59013985
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5MnO5
_chemical_formula_sum   'Li5 Mn1 O5'
_cell_volume   102.15565320
_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
  Li  Li0  1  0.67809100  0.64390800  0.87997100  1.0
  Li  Li1  1  0.69099700  0.60956900  0.34694300  1.0
  Li  Li2  1  0.28844300  0.41447400  0.68339500  1.0
  Li  Li3  1  0.30974100  0.38049400  0.15116000  1.0
  Li  Li4  1  0.99699500  0.01115200  0.51504800  1.0
  Mn  Mn5  1  0.99180100  0.01209000  0.01544700  1.0
  O  O6  1  0.13518700  0.72752300  0.84268400  1.0
  O  O7  1  0.49167100  0.01187400  0.01525500  1.0
  O  O8  1  0.14508200  0.70342200  0.32873200  1.0
  O  O9  1  0.83650300  0.32015800  0.70181600  1.0
  O  O10  1  0.85057700  0.29651500  0.18768100  1.0
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