Li7Fe4NiO12

High-Entropy Materials HEA

MP-ID: mp-760174 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li7Fe4NiO12

MP-ID

mp-760174

Elements

Sites

Density

4.1483

g/cm³

Volume

209.22

Å³

Cell a

4.9803

Cell b

5.6474

Cell c

7.5595

α Angle

79.74

β Angle

89.87

γ Angle

89.80

Space Group

Point Group

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
11.90	7.4387	34.6	(0,0,1)
15.95	5.5571	20.6	(0,1,0)
17.81	4.9802	19.0	(1,0,0)
18.15	4.8889	19.2	(0,1,1)
21.46	4.1416	12.2	(1,0,1)
21.49	4.1352	11.9	(1,0,-1)
21.60	4.1145	11.9	(0,1,-1)
23.93	3.7193	99.2	(0,0,2)
23.96	3.7145	100.0	(1,1,0)
24.03	3.7031	99.9	(1,-1,0)
25.48	3.4955	8.3	(1,1,1)
25.58	3.4822	9.5	(1,-1,-1)
26.35	3.3818	8.8	(0,1,2)
28.11	3.1741	8.7	(1,1,-1)
28.15	3.1699	6.7	(1,-1,1)
29.96	2.9824	6.5	(1,0,2)
30.01	2.9776	5.1	(1,0,-2)
31.23	2.8641	4.5	(0,1,-2)
31.94	2.8022	45.1	(1,1,2)
32.04	2.7933	42.8	(1,-1,-2)
32.22	2.7786	41.3	(0,2,0)
32.32	2.7696	5.3	(0,2,1)
36.07	2.4901	49.1	(2,0,0)
36.17	2.4831	45.9	(1,1,-2)

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Energy Properties

Formation Energy/atom

-1.74432

eV/atom

Energy/atom

-6.42758

eV/atom

Energy above Hull

0.0939

eV/atom

Uncorrected Energy

-5.6022

eV/atom

Volume/atom

8.72

Å³

c/a Ratio

1.5179

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.9975

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.090800

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

1.1370

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4530

J/mol·K

Ω Parameter

3.3625

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.327%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0922

smaller = more stable mixing

VEC

4.042

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8202

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzbfm aaaeajpw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760174

Reference Citation

The crystal structure and related material properties of Li7Fe4NiO12 were obtained from the Materials Project database (MP-ID: mp-760174, 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…

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Raw CIF Data

# generated using pymatgen
data_Li7Fe4NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98027900
_cell_length_b   5.64738729
_cell_length_c   7.55951612
_cell_angle_alpha   79.74204326
_cell_angle_beta   89.86961333
_cell_angle_gamma   89.80326750
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7Fe4NiO12
_chemical_formula_sum   'Li7 Fe4 Ni1 O12'
_cell_volume   209.21567080
_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  0.50010100  0.88168000  0.69367800  1.0
  Li  Li1  1  0.49946400  0.88584000  0.18861300  1.0
  Li  Li2  1  0.99525500  0.69959600  0.85143000  1.0
  Li  Li3  1  0.00243800  0.68708400  0.33794700  1.0
  Li  Li4  1  0.99906800  0.38324500  0.18819400  1.0
  Li  Li5  1  0.49728700  0.18566200  0.85027400  1.0
  Li  Li6  1  0.50550400  0.18863500  0.34309000  1.0
  Fe  Fe7  1  0.00473900  0.02601700  0.51151700  1.0
  Fe  Fe8  1  0.49530800  0.53709900  0.01939300  1.0
  Fe  Fe9  1  0.50068300  0.53974500  0.51120100  1.0
  Fe  Fe10  1  0.99893700  0.03219400  0.02433400  1.0
  Ni  Ni11  1  0.00075600  0.37992100  0.69065400  1.0
  O  O12  1  0.67215300  0.84968600  0.94643800  1.0
  O  O13  1  0.32732800  0.85819700  0.44725700  1.0
  O  O14  1  0.83226800  0.70100900  0.59196900  1.0
  O  O15  1  0.17618800  0.71841500  0.08903500  1.0
  O  O16  1  0.34539700  0.53251500  0.76656700  1.0
  O  O17  1  0.63947300  0.53498800  0.26571500  1.0
  O  O18  1  0.82275700  0.35578900  0.93777000  1.0
  O  O19  1  0.17568300  0.35772600  0.44990900  1.0
  O  O20  1  0.68493100  0.21307100  0.59226800  1.0
  O  O21  1  0.32516000  0.22333200  0.09157200  1.0
  O  O22  1  0.14208200  0.04541500  0.77038600  1.0
  O  O23  1  0.85998400  0.03430500  0.26709400  1.0

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