Li3Fe(NiO3)2

High-Entropy Materials HEA

MP-ID: mp-773709 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Fe(NiO3)2

MP-ID

mp-773709

Elements

Sites

Density

4.4480

g/cm³

Volume

108.28

Å³

Cell a

6.6855

Cell b

6.6855

Cell c

5.8647

α Angle

76.49

β Angle

76.49

γ Angle

25.18

Space Group

C2/m

Point Group

2/m

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
18.29	4.8515	100.0	(1,1,1)
35.58	2.5233	16.0	(2,2,-1)
36.09	2.4889	27.3	(1,0,-1)
37.06	2.4257	5.6	(2,2,2)
37.49	2.3988	10.1	(2,1,0)
37.61	2.3916	5.1	(1,1,-2)
42.82	2.1117	26.6	(3,3,0)
43.80	2.0670	49.0	(1,0,2)
47.33	1.9205	10.6	(3,2,1)
47.93	1.8981	4.5	(0,0,3)
56.46	1.6299	4.7	(4,4,1)
56.94	1.6172	2.3	(3,3,3)
57.69	1.5979	9.6	(2,1,3)
62.55	1.4851	14.1	(4,3,2)
63.29	1.4693	14.0	(3,2,-2)
63.45	1.4660	6.6	(1,1,4)
63.88	1.4573	6.8	(1,-1,0)
66.09	1.4139	4.6	(4,3,-1)
66.89	1.3988	5.3	(2,1,-3)
67.06	1.3957	4.8	(2,0,1)
74.84	1.2687	1.3	(3,3,-3)
74.91	1.2677	1.7	(5,4,0)
75.31	1.2619	3.0	(3,1,-1)
75.75	1.2557	1.9	(3,2,4)

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Energy Properties

Formation Energy/atom

-1.63363

eV/atom

Energy/atom

-6.25404

eV/atom

Energy above Hull

0.0133

eV/atom

Uncorrected Energy

-5.2990

eV/atom

Volume/atom

9.02

Å³

c/a Ratio

0.8772

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9993

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.064640

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

9.4556

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.683%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0539

smaller = more stable mixing

VEC

4.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.611

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhoc aaaeckxd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773709

Reference Citation

The crystal structure and related material properties of Li3Fe(NiO3)2 were obtained from the Materials Project database (MP-ID: mp-773709, 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_Li3Fe(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68550973
_cell_length_b   6.68550973
_cell_length_c   5.86465844
_cell_angle_alpha   76.48902906
_cell_angle_beta   76.48902906
_cell_angle_gamma   25.18003512
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe(NiO3)2
_chemical_formula_sum   'Li3 Fe1 Ni2 O6'
_cell_volume   108.28288869
_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  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.16827600  0.16827600  0.17167600  1.0
  Li  Li2  1  0.83172400  0.83172400  0.82832400  1.0
  Fe  Fe3  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni4  1  0.83391500  0.83391500  0.33444200  1.0
  Ni  Ni5  1  0.16608500  0.16608500  0.66555800  1.0
  O  O6  1  0.66188400  0.66188400  0.89967700  1.0
  O  O7  1  0.33811600  0.33811600  0.10032300  1.0
  O  O8  1  0.00065500  0.00065500  0.76306200  1.0
  O  O9  1  0.32919700  0.32919700  0.56526200  1.0
  O  O10  1  0.99934500  0.99934500  0.23693800  1.0
  O  O11  1  0.67080300  0.67080300  0.43473800  1.0

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