Li5Mn(Ni2O5)2

High-Entropy Materials HEA

MP-ID: mp-850209 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5Mn(Ni2O5)2

MP-ID

mp-850209

Elements

Sites

Density

4.5581

g/cm³

Volume

176.47

Å³

Cell a

2.9078

Cell b

6.5189

Cell c

9.7326

α Angle

101.37

β Angle

88.49

γ Angle

102.61

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.46	4.8069	100.0	(0,1,1)
35.77	2.5103	15.5	(1,-1,2)
36.17	2.4836	13.9	(0,2,-3)
36.57	2.4574	13.2	(1,0,-2)
37.42	2.4034	5.6	(0,2,2)
37.64	2.3896	5.2	(0,1,-4)
37.85	2.3772	5.2	(1,-2,1)
37.92	2.3728	5.1	(1,1,-1)
43.10	2.0989	26.0	(1,0,3)
43.96	2.0599	24.0	(0,3,-2)
44.39	2.0406	23.4	(1,-1,-3)
47.66	1.9080	5.1	(0,0,5)
47.80	1.9029	5.1	(1,2,0)
48.31	1.8838	4.5	(1,-3,0)
56.90	1.6183	4.8	(1,1,4)
57.52	1.6023	2.2	(0,3,3)
58.03	1.5895	4.7	(0,4,-1)
58.46	1.5787	4.7	(1,-2,-4)
63.11	1.4732	6.8	(0,1,6)
63.15	1.4723	6.7	(1,3,1)
63.36	1.4680	6.9	(1,-3,5)
64.05	1.4537	6.4	(1,-4,-1)
64.07	1.4533	6.6	(2,-1,0)
64.45	1.4457	6.4	(1,2,-5)

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Energy Properties

Formation Energy/atom

-1.65822

eV/atom

Energy/atom

-6.22356

eV/atom

Energy above Hull

0.0164

eV/atom

Uncorrected Energy

-5.2885

eV/atom

Volume/atom

8.82

Å³

c/a Ratio

3.3471

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1648

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6843

J/mol·K

Ω Parameter

1.6309

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.681%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0623

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.339

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8402

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeddbt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850209

Reference Citation

The crystal structure and related material properties of Li5Mn(Ni2O5)2 were obtained from the Materials Project database (MP-ID: mp-850209, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Li5Mn(Ni2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.90774700
_cell_length_b   6.51884774
_cell_length_c   9.73264126
_cell_angle_alpha   101.36937877
_cell_angle_beta   88.49091237
_cell_angle_gamma   102.61078441
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mn(Ni2O5)2
_chemical_formula_sum   'Li5 Mn1 Ni4 O10'
_cell_volume   176.47347190
_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  0.70149400  0.40693100  0.60272700  1.0
  Li  Li1  1  0.50000000  0.00000000  0.00000000  1.0
  Li  Li2  1  0.29850600  0.59306900  0.39727300  1.0
  Li  Li3  1  0.10158200  0.20509400  0.80664900  1.0
  Li  Li4  1  0.89841800  0.79490600  0.19335100  1.0
  Mn  Mn5  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni6  1  0.39269700  0.79504800  0.70282400  1.0
  Ni  Ni7  1  0.60730300  0.20495200  0.29717600  1.0
  Ni  Ni8  1  0.78741200  0.59633600  0.90046900  1.0
  Ni  Ni9  1  0.21258800  0.40366400  0.09953100  1.0
  O  O10  1  0.53272900  0.08914500  0.63365500  1.0
  O  O11  1  0.35976300  0.67915700  0.04345200  1.0
  O  O12  1  0.64023700  0.32084300  0.95654800  1.0
  O  O13  1  0.78673500  0.49589200  0.23936300  1.0
  O  O14  1  0.46727100  0.91085500  0.36634500  1.0
  O  O15  1  0.86338200  0.72224000  0.55243400  1.0
  O  O16  1  0.92538100  0.87622700  0.84780100  1.0
  O  O17  1  0.13661800  0.27776000  0.44756600  1.0
  O  O18  1  0.21326500  0.50410800  0.76063700  1.0
  O  O19  1  0.07461900  0.12377300  0.15219900  1.0

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