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Li2Mn5(PO4)4

High-Entropy Materials HEA

MP-ID: mp-850918 · Space group: P-1 (#2)

Basic Information

Formula
Li2Mn5(PO4)4
MP-ID
mp-850918
Elements
4
Sites
27
Density
3.2995
g/cm³
Volume
336.41
ų
Cell a
5.3519
Å
Cell b
8.2757
Å
Cell c
8.3755
Å
α Angle
111.37
°
β Angle
90.22
°
γ Angle
102.14
°
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
11.39 7.7692 10.4 (0,0,1)
11.79 7.5051 5.7 (0,1,0)
12.98 6.8186 23.6 (0,1,-1)
17.01 5.2118 13.4 (1,0,0)
18.39 4.8253 100.0 (1,-1,0)
19.27 4.6061 74.3 (0,1,1)
20.07 4.4253 2.1 (1,-1,1)
21.35 4.1616 2.8 (1,0,1)
21.47 4.1381 7.4 (0,1,-2)
22.13 4.0175 31.2 (0,2,-1)
22.88 3.8870 38.5 (1,1,0)
22.89 3.8846 2.2 (0,0,2)
23.19 3.8357 8.0 (1,-1,-1)
23.71 3.7525 46.6 (0,2,0)
25.17 3.5379 1.3 (1,-2,1)
25.91 3.4382 5.8 (1,-2,0)
26.14 3.4093 17.9 (0,2,-2)
27.09 3.2913 52.3 (1,-1,2)
27.40 3.2554 53.8 (1,0,-2)
28.21 3.1634 44.8 (1,1,1)
29.40 3.0382 28.4 (1,-2,2)
29.58 3.0200 18.6 (0,1,2)
29.88 2.9907 26.5 (1,0,2)
30.07 2.9721 8.2 (0,2,1)
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Energy Properties

Formation Energy/atom
-2.54137
eV/atom
Energy/atom
-8.11386
eV/atom
Energy above Hull
0.0523
eV/atom
Uncorrected Energy
-7.3979
eV/atom
Volume/atom
12.46
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
25.0002
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.074310
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.593
Element Family
Metalloid-Nonmetal
Solute Fraction
0.407
Interstitial Fraction
0.148

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0981
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1292
J/mol·K
Ω Parameter
0.3433
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.623%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9092
smaller = more stable mixing
VEC
4.481
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.488
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7921
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-850918
Reference Citation

The crystal structure and related material properties of Li2Mn5(PO4)4 were obtained from the Materials Project database (MP-ID: mp-850918, 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_Li2Mn5(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35187800
_cell_length_b   8.27567998
_cell_length_c   8.37550379
_cell_angle_alpha   111.37013998
_cell_angle_beta   90.21551545
_cell_angle_gamma   102.13628296
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn5(PO4)4
_chemical_formula_sum   'Li2 Mn5 P4 O16'
_cell_volume   336.41077636
_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  0.60834600  0.06238000  0.29645100  1.0
  Li  Li1  1  0.39165400  0.93762000  0.70354900  1.0
  Mn  Mn2  1  0.10063000  0.25605300  0.78443800  1.0
  Mn  Mn3  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn4  1  0.64455900  0.40925200  0.66808200  1.0
  Mn  Mn5  1  0.35544100  0.59074800  0.33191800  1.0
  Mn  Mn6  1  0.89937000  0.74394700  0.21556200  1.0
  P  P7  1  0.13151800  0.20670400  0.42483300  1.0
  P  P8  1  0.61914800  0.29665600  0.02812900  1.0
  P  P9  1  0.38085200  0.70334400  0.97187100  1.0
  P  P10  1  0.86848200  0.79329600  0.57516700  1.0
  O  O11  1  0.33062800  0.20686800  0.96173100  1.0
  O  O12  1  0.75642200  0.32041200  0.86949700  1.0
  O  O13  1  0.07911000  0.02988100  0.26366900  1.0
  O  O14  1  0.87491300  0.22975900  0.50845700  1.0
  O  O15  1  0.31924600  0.18432800  0.55712400  1.0
  O  O16  1  0.73557600  0.17525000  0.09465000  1.0
  O  O17  1  0.35160400  0.51509800  0.83024200  1.0
  O  O18  1  0.26244000  0.36370600  0.37903300  1.0
  O  O19  1  0.73756000  0.63629400  0.62096700  1.0
  O  O20  1  0.64839600  0.48490200  0.16975800  1.0
  O  O21  1  0.26442400  0.82475000  0.90535000  1.0
  O  O22  1  0.68075400  0.81567200  0.44287600  1.0
  O  O23  1  0.12508700  0.77024100  0.49154300  1.0
  O  O24  1  0.92089000  0.97011900  0.73633100  1.0
  O  O25  1  0.24357800  0.67958800  0.13050300  1.0
  O  O26  1  0.66937200  0.79313200  0.03826900  1.0
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