Li3Mn5Cr3O16

High-Entropy Materials HEA

MP-ID: mp-805503 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3Mn5Cr3O16

MP-ID

mp-805503

Elements

Sites

Density

4.0624

g/cm³

Volume

289.20

Å³

Cell a

5.8407

Cell b

5.9101

Cell c

10.1957

α Angle

106.56

β Angle

89.95

γ Angle

119.59

Space Group

Point Group

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
18.42	4.8170	87.3	(0,0,2)
18.55	4.7835	76.1	(1,0,-1)
21.31	4.1698	45.9	(0,1,-2)
21.35	4.1612	54.1	(1,-1,-1)
30.10	2.9685	27.5	(0,1,2)
30.24	2.9558	19.0	(1,1,-1)
30.42	2.9385	10.0	(1,-1,3)
30.61	2.9203	18.8	(2,-1,0)
35.53	2.5270	12.1	(1,-2,-1)
35.54	2.5260	25.7	(0,2,-2)
35.66	2.5179	11.8	(1,0,3)
35.77	2.5103	12.9	(1,-2,3)
35.87	2.5036	12.0	(2,0,0)
35.90	2.5018	5.2	(2,-2,0)
37.02	2.4282	99.6	(0,2,0)
37.34	2.4085	7.9	(0,0,4)
37.60	2.3923	100.0	(2,-2,2)
37.61	2.3918	7.7	(2,0,-2)
43.40	2.0849	7.5	(0,2,-4)
43.44	2.0830	59.8	(2,0,2)
43.50	2.0806	5.4	(2,-2,-2)
47.11	1.9293	4.9	(0,2,2)
47.23	1.9245	8.4	(1,2,-1)
47.64	1.9088	2.8	(1,0,-5)

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Energy Properties

Formation Energy/atom

1.25853

eV/atom

Energy/atom

-4.65492

eV/atom

Energy above Hull

3.3956

eV/atom

Uncorrected Energy

-3.7168

eV/atom

Volume/atom

10.71

Å³

c/a Ratio

1.7457

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0498

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.062410

μB/Å³

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1106

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2339

J/mol·K

Ω Parameter

1.6245

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.107%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0058

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.447

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8012

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtvox aaabwbzj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-805503

Reference Citation

The crystal structure and related material properties of Li3Mn5Cr3O16 were obtained from the Materials Project database (MP-ID: mp-805503, 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_Li3Mn5Cr3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84065200
_cell_length_b   5.91006899
_cell_length_c   10.19571720
_cell_angle_alpha   106.56335301
_cell_angle_beta   89.95105896
_cell_angle_gamma   119.58543388
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn5Cr3O16
_chemical_formula_sum   'Li3 Mn5 Cr3 O16'
_cell_volume   289.19553731
_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  0.68674200  0.23775000  0.56796800  1.0
  Li  Li1  1  0.18747300  0.24770400  0.06094700  1.0
  Li  Li2  1  0.31919300  0.76154500  0.43702300  1.0
  Mn  Mn3  1  0.50007800  0.00319700  0.99838600  1.0
  Mn  Mn4  1  0.75092100  0.49598800  0.75282100  1.0
  Mn  Mn5  1  0.24985200  0.50090700  0.24970800  1.0
  Mn  Mn6  1  0.25239900  0.49913700  0.75241300  1.0
  Mn  Mn7  1  0.75179600  0.50078900  0.24859200  1.0
  Cr  Cr8  1  0.24990900  0.99708200  0.75314100  1.0
  Cr  Cr9  1  0.00022100  0.99870100  0.50129300  1.0
  Cr  Cr10  1  0.75341900  0.00420000  0.24843200  1.0
  O  O11  1  0.60977600  0.03512800  0.87149700  1.0
  O  O12  1  0.16817900  0.03790200  0.87184600  1.0
  O  O13  1  0.61609800  0.51983700  0.35436000  1.0
  O  O14  1  0.11397800  0.51608900  0.85624600  1.0
  O  O15  1  0.34482400  0.96217100  0.63584500  1.0
  O  O16  1  0.39668700  0.52856000  0.13178800  1.0
  O  O17  1  0.88578600  0.95925600  0.63629300  1.0
  O  O18  1  0.89660600  0.51512200  0.63826800  1.0
  O  O19  1  0.10592300  0.48524100  0.36327700  1.0
  O  O20  1  0.60271800  0.46653900  0.86896000  1.0
  O  O21  1  0.11676400  0.03956300  0.36550300  1.0
  O  O22  1  0.89144500  0.48134400  0.14830200  1.0
  O  O23  1  0.65533400  0.03907300  0.36455200  1.0
  O  O24  1  0.38752200  0.48174300  0.64649600  1.0
  O  O25  1  0.84018500  0.96730400  0.12918500  1.0
  O  O26  1  0.39046500  0.96771700  0.13040300  1.0

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