Li4Mn5Cr3O16

High-Entropy Materials HEA

MP-ID: mp-772050 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn5Cr3O16

MP-ID

mp-772050

Elements

Sites

Density

4.1857

g/cm³

Volume

283.43

Å³

Cell a

5.8781

Cell b

5.8781

Cell c

9.5020

α Angle

89.05

β Angle

89.05

γ Angle

59.71

Space Group

Point Group

Crystal System

Monoclinic

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
18.68	4.7501	100.0	(0,0,0,2)
19.61	4.5278	32.8	(1,1,-2,1)
19.75	4.4943	58.2	(1,0,-1,1)
19.91	4.4589	54.5	(1,0,-1,-1)
19.92	4.4561	23.3	(1,1,-2,-1)
25.38	3.5087	10.6	(1,1,-2,2)
25.56	3.4847	18.3	(1,0,-1,2)
25.81	3.4517	16.0	(1,0,-1,-2)
25.88	3.4424	8.9	(1,1,-2,-2)
33.01	2.7133	10.2	(1,1,-2,3)
33.20	2.6982	19.5	(1,0,-1,3)
33.50	2.6752	19.1	(1,0,-1,-3)
33.60	2.6671	9.5	(1,1,-2,-3)
35.21	2.5486	6.7	(2,2,-4,0)
35.37	2.5376	16.4	(2,0,-2,0)
35.66	2.5178	29.4	(2,1,-3,2)
36.05	2.4913	28.1	(1,-1,0,2)
36.21	2.4808	30.1	(2,1,-3,-2)
36.32	2.4734	13.9	(2,2,-4,1)
36.56	2.4575	25.4	(2,0,-2,1)
36.68	2.4498	14.7	(2,2,-4,-1)
36.75	2.4459	27.5	(2,0,-2,-1)
37.88	2.3751	9.2	(0,0,0,4)
39.82	2.2639	10.3	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-2.13568

eV/atom

Energy/atom

-7.90612

eV/atom

Energy above Hull

0.0516

eV/atom

Uncorrected Energy

-7.0015

eV/atom

Volume/atom

10.12

Å³

c/a Ratio

1.6165

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.088200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1447

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5172

J/mol·K

Ω Parameter

1.3384

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.312%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0335

smaller = more stable mixing

VEC

4.321

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.273

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8257

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzicv aaaecoyn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772050

Reference Citation

The crystal structure and related material properties of Li4Mn5Cr3O16 were obtained from the Materials Project database (MP-ID: mp-772050, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li4Mn5Cr3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87809177
_cell_length_b   5.87809177
_cell_length_c   9.50199010
_cell_angle_alpha   89.04898388
_cell_angle_beta   89.04898388
_cell_angle_gamma   59.70672667
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn5Cr3O16
_chemical_formula_sum   'Li4 Mn5 Cr3 O16'
_cell_volume   283.43100413
_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  0.67034100  0.67034100  0.89855300  1.0
  Li  Li1  1  0.99933600  0.99933600  0.99650500  1.0
  Li  Li2  1  0.99910700  0.99910700  0.49435000  1.0
  Li  Li3  1  0.33505600  0.33505600  0.39427000  1.0
  Mn  Mn4  1  0.66356200  0.66356200  0.48558300  1.0
  Mn  Mn5  1  0.82912900  0.82912900  0.21376700  1.0
  Mn  Mn6  1  0.33138800  0.33138800  0.98969500  1.0
  Mn  Mn7  1  0.66466200  0.17133900  0.71505400  1.0
  Mn  Mn8  1  0.17133900  0.66466200  0.71505400  1.0
  Cr  Cr9  1  0.82692800  0.33876100  0.21255500  1.0
  Cr  Cr10  1  0.33876100  0.82692800  0.21255500  1.0
  Cr  Cr11  1  0.17106000  0.17106000  0.71441000  1.0
  O  O12  1  0.83504000  0.32488700  0.59981700  1.0
  O  O13  1  0.51430400  0.51430400  0.33481400  1.0
  O  O14  1  0.67337200  0.67337200  0.10575500  1.0
  O  O15  1  0.99206200  0.99206200  0.30840100  1.0
  O  O16  1  0.99661600  0.99661600  0.80981800  1.0
  O  O17  1  0.32488700  0.83504000  0.59981700  1.0
  O  O18  1  0.95835600  0.52241800  0.33969300  1.0
  O  O19  1  0.52241800  0.95835600  0.33969300  1.0
  O  O20  1  0.16220300  0.16220300  0.09399200  1.0
  O  O21  1  0.83894400  0.83894400  0.60829600  1.0
  O  O22  1  0.48542900  0.04335900  0.84093400  1.0
  O  O23  1  0.04335900  0.48542900  0.84093400  1.0
  O  O24  1  0.34091400  0.34091400  0.60941000  1.0
  O  O25  1  0.67004900  0.15914900  0.09757200  1.0
  O  O26  1  0.48214100  0.48214100  0.83911300  1.0
  O  O27  1  0.15914900  0.67004900  0.09757200  1.0

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