Li4Mn3Cr2Fe3O16

高熵材料 HEA

MP-ID: mp-849471 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn3Cr2Fe3O16

MP-ID

mp-849471

Elements

Sites

Density

4.2107

g/cm³

Volume

283.98

Å³

Cell a

5.8798

Cell b

5.8798

Cell c

9.5222

α Angle

89.47

β Angle

89.47

γ Angle

59.62

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
18.64	4.7609	100.0	(0,0,0,2)
19.65	4.5168	27.4	(1,1,-2,1)
19.79	4.4866	50.2	(1,0,-1,1)
19.83	4.4770	22.8	(1,1,-2,-1)
19.88	4.4670	46.8	(1,0,-1,-1)
25.45	3.4992	9.3	(1,1,-2,2)
25.59	3.4805	17.4	(1,0,-1,2)
25.73	3.4623	7.5	(1,1,-2,-2)
25.73	3.4622	15.1	(1,0,-1,-2)
33.08	2.7079	8.7	(1,1,-2,3)
33.22	2.6970	16.3	(1,0,-1,3)
33.38	2.6842	17.0	(1,0,-1,-3)
33.41	2.6822	8.1	(1,1,-2,-3)
35.18	2.5508	7.1	(2,2,-4,0)
35.39	2.5362	14.6	(2,0,-2,0)
35.75	2.5116	26.1	(2,1,-3,2)
36.05	2.4911	26.9	(2,1,-3,-2)
36.06	2.4909	25.6	(1,-1,0,2)
36.37	2.4705	13.5	(2,2,-4,1)
36.57	2.4574	13.7	(2,2,-4,-1)
36.62	2.4539	25.8	(2,0,-2,1)
36.72	2.4475	26.8	(2,0,-2,-1)
37.79	2.3804	9.1	(0,0,0,4)
39.92	2.2584	10.6	(2,2,-4,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.98677

eV/atom

Energy/atom

-7.66553

eV/atom

Energy above Hull

0.0630

eV/atom

Uncorrected Energy

-6.7097

eV/atom

Volume/atom

10.14

Å³

c/a Ratio

1.6195

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.102120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

3.0859

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.236%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0113

smaller = more stable mixing

VEC

4.464

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.074

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabxdmp aaaegafr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849471

Reference Citation

The crystal structure and related material properties of Li4Mn3Cr2Fe3O16 were obtained from the Materials Project database (MP-ID: mp-849471, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li4Mn3Cr2Fe3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87978996
_cell_length_b   5.87978996
_cell_length_c   9.52224311
_cell_angle_alpha   89.47147688
_cell_angle_beta   89.47147688
_cell_angle_gamma   59.61907957
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Cr2Fe3O16
_chemical_formula_sum   'Li4 Mn3 Cr2 Fe3 O16'
_cell_volume   283.98091211
_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  0.66841900  0.66841900  0.89528500  1.0
  Li  Li1  1  0.99823500  0.99823500  0.99702800  1.0
  Li  Li2  1  0.99889700  0.99889700  0.49528500  1.0
  Li  Li3  1  0.33462200  0.33462200  0.39353600  1.0
  Mn  Mn4  1  0.82905100  0.82905100  0.21424100  1.0
  Mn  Mn5  1  0.66191000  0.16768600  0.71434300  1.0
  Mn  Mn6  1  0.16768600  0.66191000  0.71434300  1.0
  Cr  Cr7  1  0.66435800  0.66435800  0.48601300  1.0
  Cr  Cr8  1  0.33045900  0.33045900  0.98591700  1.0
  Fe  Fe9  1  0.82989000  0.33587000  0.21376200  1.0
  Fe  Fe10  1  0.33587000  0.82989000  0.21376200  1.0
  Fe  Fe11  1  0.16730300  0.16730300  0.71316900  1.0
  O  O12  1  0.83013900  0.32326600  0.59975400  1.0
  O  O13  1  0.51973800  0.51973800  0.34440900  1.0
  O  O14  1  0.67123800  0.67123800  0.10405200  1.0
  O  O15  1  0.99297400  0.99297400  0.30923300  1.0
  O  O16  1  0.99368200  0.99368200  0.81066700  1.0
  O  O17  1  0.32326600  0.83013900  0.59975400  1.0
  O  O18  1  0.96316800  0.52569500  0.34064500  1.0
  O  O19  1  0.52569500  0.96316800  0.34064500  1.0
  O  O20  1  0.16338500  0.16338500  0.09763200  1.0
  O  O21  1  0.83865000  0.83865000  0.60505700  1.0
  O  O22  1  0.49132600  0.03665300  0.83980700  1.0
  O  O23  1  0.03665300  0.49132600  0.83980700  1.0
  O  O24  1  0.33875200  0.33875200  0.60735600  1.0
  O  O25  1  0.67091800  0.15711900  0.09968200  1.0
  O  O26  1  0.48126100  0.48126100  0.83380000  1.0
  O  O27  1  0.15711900  0.67091800  0.09968200  1.0

Get direct link