Li4Fe2Ni3O10

高熵材料 HEA

MP-ID: mp-893545 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4Fe2Ni3O10

MP-ID

mp-893545

Elements

Sites

Density

4.4284

g/cm³

Volume

178.31

Å³

Cell a

5.0819

Cell b

5.0421

Cell c

7.7667

α Angle

108.34

β Angle

102.84

γ Angle

99.31

Space Group

P-1

Point Group

-1

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
12.55	7.0519	100.0	(0,0,1)
18.50	4.7970	70.1	(1,0,0)
18.69	4.7468	19.1	(0,1,-1)
19.10	4.6460	56.0	(1,0,-1)
23.11	3.8490	23.2	(1,-1,0)
25.57	3.4836	1.5	(0,1,-2)
26.59	3.3521	29.3	(0,1,1)
26.66	3.3442	1.1	(1,0,-2)
29.98	2.9805	16.7	(1,1,0)
30.16	2.9628	1.5	(1,1,-2)
33.26	2.6938	8.2	(1,-1,2)
35.70	2.5152	8.9	(1,-1,-2)
35.73	2.5128	6.9	(1,0,2)
35.86	2.5042	7.4	(2,0,-1)
36.00	2.4950	21.4	(0,1,-3)
36.13	2.4860	10.5	(0,2,-1)
37.37	2.4062	1.1	(1,0,-3)
37.91	2.3734	1.3	(0,2,-2)
38.29	2.3506	5.4	(0,0,3)
38.54	2.3359	5.5	(2,-1,-1)
38.70	2.3268	4.4	(1,-2,0)
38.76	2.3230	66.5	(2,0,-2)
41.13	2.1947	2.8	(2,-1,1)
41.42	2.1801	10.3	(1,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

1.14834

eV/atom

Energy/atom

-3.66196

eV/atom

Energy above Hull

2.7356

eV/atom

Uncorrected Energy

-2.6617

eV/atom

Volume/atom

9.38

Å³

c/a Ratio

1.5283

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.3695

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.526

Element Family

Metalloid-Nonmetal

Solute Fraction

0.474

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1943

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9292

J/mol·K

Ω Parameter

18.8129

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.972%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0264

smaller = more stable mixing

VEC

4.737

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.310

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyvvd aaabzfly

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-893545

Reference Citation

The crystal structure and related material properties of Li4Fe2Ni3O10 were obtained from the Materials Project database (MP-ID: mp-893545, 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_Li4Fe2Ni3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08188900
_cell_length_b   5.04211373
_cell_length_c   7.76669013
_cell_angle_alpha   108.34020190
_cell_angle_beta   102.83721910
_cell_angle_gamma   99.31494831
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe2Ni3O10
_chemical_formula_sum   'Li4 Fe2 Ni3 O10'
_cell_volume   178.31008525
_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  0.40364500  0.09827300  0.41303000  1.0
  Li  Li1  1  0.83453700  0.73573900  0.78259900  1.0
  Li  Li2  1  0.16546300  0.26426100  0.21740100  1.0
  Li  Li3  1  0.59635500  0.90172700  0.58697000  1.0
  Fe  Fe4  1  0.72889200  0.32332000  0.68702800  1.0
  Fe  Fe5  1  0.27110800  0.67668000  0.31297200  1.0
  Ni  Ni6  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni7  1  0.89566700  0.09638100  0.90221000  1.0
  Ni  Ni8  1  0.10433300  0.90361900  0.09779000  1.0
  O  O9  1  0.33248500  0.37538900  0.86307100  1.0
  O  O10  1  0.00537100  0.19654500  0.55305800  1.0
  O  O11  1  0.42225400  0.81060200  0.95383900  1.0
  O  O12  1  0.09778300  0.54907000  0.68007500  1.0
  O  O13  1  0.78595200  0.02361500  0.21867900  1.0
  O  O14  1  0.21404800  0.97638500  0.78132100  1.0
  O  O15  1  0.90221700  0.45093000  0.31992500  1.0
  O  O16  1  0.57774600  0.18939800  0.04616100  1.0
  O  O17  1  0.99462900  0.80345500  0.44694200  1.0
  O  O18  1  0.66751500  0.62461100  0.13692900  1.0

Get direct link