Li4Ti3Fe2Cu3O16

高熵材料 HEA

MP-ID: mp-778758 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Ti3Fe2Cu3O16

MP-ID

mp-778758

Elements

Sites

Density

4.1956

g/cm³

Volume

288.80

Å³

Cell a

5.8855

Cell b

5.8876

Cell c

9.6249

α Angle

89.98

β Angle

91.01

γ Angle

119.99

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
9.19	9.6229	2.4	(0,0,0,1)
17.40	5.0964	3.4	(1,0,-1,0)
18.44	4.8115	100.0	(0,0,0,2)
19.55	4.5418	19.7	(1,0,-1,-1)
19.62	4.5240	23.2	(0,1,-1,-1)
19.62	4.5239	23.2	(1,-1,0,-1)
19.78	4.4874	28.4	(0,1,-1,1)
19.79	4.4853	28.3	(1,-1,0,1)
19.88	4.4666	34.9	(1,0,-1,1)
25.20	3.5344	13.8	(1,0,-1,-2)
25.32	3.5172	10.3	(1,-1,0,-2)
25.33	3.5168	10.3	(0,1,-1,-2)
25.58	3.4824	6.9	(0,1,-1,2)
25.59	3.4810	6.9	(1,-1,0,2)
25.72	3.4639	7.7	(1,0,-1,2)
31.79	2.8153	1.5	(1,-2,1,-1)
31.79	2.8148	1.5	(1,-2,1,1)
32.69	2.7397	14.0	(1,0,-1,-3)
32.84	2.7276	10.5	(1,-1,0,-3)
32.84	2.7272	10.4	(0,1,-1,-3)
33.14	2.7032	10.4	(0,1,-1,3)
33.15	2.7023	10.3	(1,-1,0,3)
33.30	2.6903	11.1	(1,0,-1,3)
35.20	2.5495	7.8	(0,2,-2,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.12046

eV/atom

Energy/atom

-7.11071

eV/atom

Energy above Hull

0.0677

eV/atom

Uncorrected Energy

-6.5570

eV/atom

Volume/atom

10.31

Å³

c/a Ratio

1.6354

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017310

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

0.1246

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.856%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9967

smaller = more stable mixing

VEC

4.607

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.862

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkxv aaaefxrb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778758

Reference Citation

The crystal structure and related material properties of Li4Ti3Fe2Cu3O16 were obtained from the Materials Project database (MP-ID: mp-778758, 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_Li4Ti3Fe2Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88547258
_cell_length_b   5.88759600
_cell_length_c   9.62488173
_cell_angle_alpha   89.98304251
_cell_angle_beta   91.00934755
_cell_angle_gamma   119.99158699
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti3Fe2Cu3O16
_chemical_formula_sum   'Li4 Ti3 Fe2 Cu3 O16'
_cell_volume   288.79776258
_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  0.33253200  0.66658100  0.89693800  1.0
  Li  Li1  1  0.97844600  0.98913900  0.99057100  1.0
  Li  Li2  1  0.99827900  0.99919500  0.49630700  1.0
  Li  Li3  1  0.67716200  0.33854500  0.39852100  1.0
  Ti  Ti4  1  0.17750700  0.83585500  0.21711500  1.0
  Ti  Ti5  1  0.17782200  0.34166900  0.21705300  1.0
  Ti  Ti6  1  0.35047500  0.17542200  0.72143200  1.0
  Fe  Fe7  1  0.33688700  0.66839300  0.49467500  1.0
  Fe  Fe8  1  0.67106000  0.33566000  0.99179300  1.0
  Cu  Cu9  1  0.65960400  0.82981500  0.21024500  1.0
  Cu  Cu10  1  0.83409100  0.66141300  0.70986400  1.0
  Cu  Cu11  1  0.83418500  0.17273800  0.70996100  1.0
  O  O12  1  0.17697000  0.84424500  0.59753600  1.0
  O  O13  1  0.03568800  0.51788200  0.33281700  1.0
  O  O14  1  0.31713200  0.65860100  0.10250500  1.0
  O  O15  1  0.99877000  0.99946100  0.30794500  1.0
  O  O16  1  0.99434700  0.99669700  0.80137000  1.0
  O  O17  1  0.17632500  0.33230800  0.59776000  1.0
  O  O18  1  0.47509500  0.96490200  0.34333000  1.0
  O  O19  1  0.47502600  0.50994100  0.34324400  1.0
  O  O20  1  0.32732500  0.16356300  0.10423200  1.0
  O  O21  1  0.67844900  0.83891600  0.59916500  1.0
  O  O22  1  0.50398300  0.47254100  0.84450300  1.0
  O  O23  1  0.50553100  0.03219100  0.84426900  1.0
  O  O24  1  0.66741100  0.33388600  0.60508000  1.0
  O  O25  1  0.84024900  0.67214500  0.09733000  1.0
  O  O26  1  0.95937800  0.48038400  0.83504700  1.0
  O  O27  1  0.84027300  0.16821100  0.09723200  1.0

Get direct link