Li2Fe2NiO6

High-Entropy Materials HEA

MP-ID: mp-777153 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Li2Fe2NiO6

MP-ID

mp-777153

Elements

Sites

Density

4.1506

g/cm³

Volume

224.25

Å³

Cell a

5.0492

Cell b

5.0492

Cell c

10.1586

α Angle

90.00

β Angle

90.00

γ Angle

120.02

Space Group

Cmce

Point Group

mmm

Crystal System

Orthorhombic

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
17.46	5.0793	100.0	(0,0,0,2)
35.34	2.5397	4.8	(0,0,0,4)
35.57	2.5240	7.7	(1,1,-2,0)
36.68	2.4501	30.0	(2,-1,-1,1)
36.69	2.4495	1.3	(1,1,-2,1)
39.88	2.2607	6.8	(2,-1,-1,2)
39.88	2.2603	15.7	(1,1,-2,2)
44.78	2.0240	31.5	(2,-1,-1,3)
44.79	2.0237	2.9	(1,1,-2,3)
51.01	1.7902	13.3	(1,1,-2,4)
54.17	1.6931	1.3	(0,0,0,6)
58.29	1.5828	17.1	(2,-1,-1,5)
63.86	1.4577	3.8	(3,-3,0,0)
64.61	1.4426	14.5	(3,0,-3,1)
66.50	1.4061	4.7	(1,1,-2,6)
66.76	1.4011	5.0	(3,-3,0,2)
70.33	1.3386	4.5	(3,0,-3,3)
74.76	1.2698	1.9	(0,0,0,8)
75.28	1.2623	1.6	(4,-2,-2,0)
75.57	1.2582	5.4	(2,-1,-1,7)
78.00	1.2250	4.3	(4,-2,-2,2)
78.02	1.2247	2.2	(2,2,-4,2)
81.24	1.1842	1.5	(3,0,-3,5)
85.63	1.1344	1.5	(1,1,-2,8)

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Energy Properties

Formation Energy/atom

-1.52748

eV/atom

Energy/atom

-6.63891

eV/atom

Energy above Hull

0.1206

eV/atom

Uncorrected Energy

-5.6230

eV/atom

Volume/atom

10.19

Å³

c/a Ratio

2.0119

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.089190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1685

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7151

J/mol·K

Ω Parameter

8.7980

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.099%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0058

smaller = more stable mixing

VEC

4.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.661

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabukxt aaaegakl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777153

Reference Citation

The crystal structure and related material properties of Li2Fe2NiO6 were obtained from the Materials Project database (MP-ID: mp-777153, 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

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Raw CIF Data

# generated using pymatgen
data_Li2Fe2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04917329
_cell_length_b   5.04917329
_cell_length_c   10.15864300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.01673570
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe2NiO6
_chemical_formula_sum   'Li4 Fe4 Ni2 O12'
_cell_volume   224.25060259
_cell_formula_units_Z   2
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  0.15880400  0.65880400  0.25000000  1.0
  Li  Li1  1  0.34119600  0.84119600  0.75000000  1.0
  Li  Li2  1  0.65880400  0.15880400  0.25000000  1.0
  Li  Li3  1  0.84119600  0.34119600  0.75000000  1.0
  Fe  Fe4  1  0.33577000  0.66423000  0.00000000  1.0
  Fe  Fe5  1  0.16423000  0.83577000  0.50000000  1.0
  Fe  Fe6  1  0.83577000  0.16423000  0.50000000  1.0
  Fe  Fe7  1  0.66423000  0.33577000  0.00000000  1.0
  Ni  Ni8  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni9  1  0.00000000  0.00000000  0.00000000  1.0
  O  O10  1  0.14433100  0.50739200  0.60456200  1.0
  O  O11  1  0.85566900  0.49260800  0.39543800  1.0
  O  O12  1  0.00739200  0.64433100  0.89543800  1.0
  O  O13  1  0.35566900  0.99260800  0.10456200  1.0
  O  O14  1  0.64864300  0.64864300  0.09809900  1.0
  O  O15  1  0.85135700  0.85135700  0.59809900  1.0
  O  O16  1  0.14864300  0.14864300  0.40190100  1.0
  O  O17  1  0.49260800  0.85566900  0.39543800  1.0
  O  O18  1  0.35135700  0.35135700  0.90190100  1.0
  O  O19  1  0.64433100  0.00739200  0.89543800  1.0
  O  O20  1  0.99260800  0.35566900  0.10456200  1.0
  O  O21  1  0.50739200  0.14433100  0.60456200  1.0

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