Li6Mn3Cr2Fe3O16

高熵材料 HEA

MP-ID: mp-867569 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li6Mn3Cr2Fe3O16

MP-ID

mp-867569

Elements

Sites

Density

4.4073

g/cm³

Volume

276.54

Å³

Cell a

5.7738

Cell b

5.8037

Cell c

9.5027

α Angle

90.58

β Angle

90.00

γ Angle

60.28

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	4.7510	100.0	(0,0,2)
19.84	4.4741	36.7	(0,1,-1)
19.97	4.4454	32.3	(1,0,1)
20.00	4.4394	32.5	(1,1,-1)
20.04	4.4313	29.4	(0,1,1)
20.07	4.4243	30.8	(1,0,-1)
20.10	4.4183	30.6	(1,1,1)
25.62	3.4774	13.1	(0,1,-2)
25.76	3.4588	12.5	(1,0,2)
25.78	3.4560	12.3	(1,1,-2)
25.91	3.4390	10.1	(1,0,-2)
25.92	3.4373	9.3	(0,1,2)
25.93	3.4361	10.0	(1,1,2)
33.23	2.6959	11.2	(0,1,-3)
33.37	2.6849	10.1	(1,0,3)
33.39	2.6836	10.4	(1,1,-3)
33.55	2.6710	11.2	(1,0,-3)
33.57	2.6696	11.2	(1,1,3)
33.59	2.6679	10.9	(0,1,3)
35.63	2.5201	12.6	(0,2,0)
35.81	2.5072	11.9	(2,0,0)
35.88	2.5029	12.2	(2,2,0)
36.06	2.4906	13.4	(1,-1,2)
36.11	2.4874	13.7	(1,2,-2)

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Energy Properties

Formation Energy/atom

-2.00224

eV/atom

Energy/atom

-7.42967

eV/atom

Energy above Hull

0.1101

eV/atom

Uncorrected Energy

-6.5376

eV/atom

Volume/atom

9.22

Å³

c/a Ratio

1.6458

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

31.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.112110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2982

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.7932

J/mol·K

Ω Parameter

2.3945

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.210%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0560

smaller = more stable mixing

VEC

4.233

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.697

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8066

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeflvb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867569

Reference Citation

The crystal structure and related material properties of Li6Mn3Cr2Fe3O16 were obtained from the Materials Project database (MP-ID: mp-867569, 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_Li6Mn3Cr2Fe3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77379802
_cell_length_b   5.80370312
_cell_length_c   9.50271575
_cell_angle_alpha   90.57778575
_cell_angle_beta   89.99995923
_cell_angle_gamma   60.28496216
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Mn3Cr2Fe3O16
_chemical_formula_sum   'Li6 Mn3 Cr2 Fe3 O16'
_cell_volume   276.53861431
_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  0.83336400  0.82215800  0.94467100  1.0
  Li  Li1  1  0.34507200  0.82363300  0.94432200  1.0
  Li  Li2  1  0.82618800  0.34686700  0.94731500  1.0
  Li  Li3  1  0.17162500  0.65603700  0.43995500  1.0
  Li  Li4  1  0.65679000  0.16854900  0.44448200  1.0
  Li  Li5  1  0.17511400  0.16804200  0.44409500  1.0
  Mn  Mn6  1  0.82857000  0.34276600  0.21602600  1.0
  Mn  Mn7  1  0.66290200  0.16986300  0.71455100  1.0
  Mn  Mn8  1  0.16761700  0.16931700  0.71443700  1.0
  Cr  Cr9  1  0.66329600  0.67245400  0.48864600  1.0
  Cr  Cr10  1  0.33292700  0.33427800  0.98939400  1.0
  Fe  Fe11  1  0.83108100  0.83383600  0.21262100  1.0
  Fe  Fe12  1  0.33529700  0.83408500  0.21230300  1.0
  Fe  Fe13  1  0.16588300  0.66576500  0.71100000  1.0
  O  O14  1  0.82934600  0.84687100  0.59402000  1.0
  O  O15  1  0.52093600  0.95924200  0.34949400  1.0
  O  O16  1  0.67287900  0.65514000  0.09622700  1.0
  O  O17  1  0.32287400  0.84781500  0.59292400  1.0
  O  O18  1  0.96857200  0.50647200  0.34716000  1.0
  O  O19  1  0.52461700  0.50658500  0.34661800  1.0
  O  O20  1  0.16376500  0.67232300  0.08867600  1.0
  O  O21  1  0.83878600  0.32308900  0.60002400  1.0
  O  O22  1  0.49031400  0.47237400  0.84475400  1.0
  O  O23  1  0.66891200  0.17525100  0.09292800  1.0
  O  O24  1  0.99288300  0.01447100  0.32348400  1.0
  O  O25  1  0.03813200  0.47074700  0.84566200  1.0
  O  O26  1  0.99153100  0.01706900  0.82302300  1.0
  O  O27  1  0.34191800  0.31564200  0.60030500  1.0
  O  O28  1  0.48470000  0.03032900  0.83866000  1.0
  O  O29  1  0.15671600  0.17419000  0.09294700  1.0

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