Li2Fe3NiO8

High-Entropy Materials HEA

MP-ID: mp-774837 · Space group: P4_32_12 (#96)

Materials Project API

Basic Information

Formula

Li2Fe3NiO8

MP-ID

mp-774837

Elements

Sites

Density

4.6040

g/cm³

Volume

531.07

Å³

Cell a

8.0666

Cell b

8.1740

Cell c

8.0543

α Angle

90.02

β Angle

89.78

γ Angle

89.93

Space Group

P4_32_12

Point Group

422

Crystal System

Tetragonal

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
18.95	4.6828	100.0	(1,1,1)
18.96	4.6798	99.7	(1,-1,1)
19.00	4.6715	99.4	(1,1,-1)
19.02	4.6668	99.5	(1,-1,-1)
36.53	2.4598	15.0	(1,3,1)
36.55	2.4584	15.0	(1,-3,1)
36.55	2.4584	15.7	(1,3,-1)
36.58	2.4563	14.0	(1,-3,-1)
36.87	2.4381	15.2	(3,1,1)
36.89	2.4365	16.0	(3,-1,1)
36.92	2.4347	16.0	(1,1,3)
36.92	2.4345	15.2	(1,-1,3)
36.95	2.4330	15.3	(3,1,-1)
36.97	2.4313	15.6	(3,-1,-1)
37.00	2.4299	15.2	(1,1,-3)
37.01	2.4290	15.6	(1,-1,-3)
38.45	2.3414	12.6	(2,2,2)
38.47	2.3399	12.6	(2,-2,2)
38.54	2.3358	12.6	(2,2,-2)
38.58	2.3334	12.3	(2,-2,-2)
44.33	2.0435	70.4	(0,4,0)
44.95	2.0166	68.2	(4,0,0)
45.02	2.0136	68.0	(0,0,4)
48.86	1.8642	3.2	(3,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.47463

eV/atom

Energy/atom

-6.80261

eV/atom

Energy above Hull

0.1298

eV/atom

Uncorrected Energy

-5.7451

eV/atom

Volume/atom

9.48

Å³

c/a Ratio

0.9985

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

55.9991

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.105450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

7.2722

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.027%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9685

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.776

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaegbph

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774837

Reference Citation

The crystal structure and related material properties of Li2Fe3NiO8 were obtained from the Materials Project database (MP-ID: mp-774837, 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_Li2Fe3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06661286
_cell_length_b   8.17401373
_cell_length_c   8.05425912
_cell_angle_alpha   90.01572261
_cell_angle_beta   89.77878347
_cell_angle_gamma   89.92771066
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe3NiO8
_chemical_formula_sum   'Li8 Fe12 Ni4 O32'
_cell_volume   531.06609484
_cell_formula_units_Z   4
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  0.00356200  0.00037400  0.99813300  1.0
  Li  Li1  1  0.24750000  0.24962600  0.25068300  1.0
  Li  Li2  1  0.24753900  0.75097100  0.74985300  1.0
  Li  Li3  1  0.50006200  0.99883200  0.49734400  1.0
  Li  Li4  1  0.50427300  0.49762300  0.99766100  1.0
  Li  Li5  1  0.74807000  0.25243300  0.75467200  1.0
  Li  Li6  1  0.74823800  0.74964000  0.25389300  1.0
  Li  Li7  1  0.00085300  0.50037700  0.49757100  1.0
  Fe  Fe8  1  0.12101100  0.12823800  0.62385100  1.0
  Fe  Fe9  1  0.12479600  0.37634700  0.87241800  1.0
  Fe  Fe10  1  0.12695500  0.62467800  0.12288600  1.0
  Fe  Fe11  1  0.37191500  0.37502000  0.62212200  1.0
  Fe  Fe12  1  0.37364200  0.62172500  0.37116800  1.0
  Fe  Fe13  1  0.37858100  0.87174600  0.12391400  1.0
  Fe  Fe14  1  0.62235400  0.37372900  0.37474900  1.0
  Fe  Fe15  1  0.62721900  0.12257900  0.12777100  1.0
  Fe  Fe16  1  0.62831400  0.87502600  0.87829900  1.0
  Fe  Fe17  1  0.87276600  0.12530400  0.37681700  1.0
  Fe  Fe18  1  0.87390400  0.87827500  0.62872400  1.0
  Fe  Fe19  1  0.87801900  0.62751300  0.87708500  1.0
  Ni  Ni20  1  0.12434100  0.87501800  0.37440100  1.0
  Ni  Ni21  1  0.37560600  0.12522500  0.87415500  1.0
  Ni  Ni22  1  0.62417100  0.62474600  0.62564400  1.0
  Ni  Ni23  1  0.87600000  0.37496400  0.12584300  1.0
  O  O24  1  0.10776400  0.11068700  0.38769000  1.0
  O  O25  1  0.10875400  0.89637200  0.61778000  1.0
  O  O26  1  0.11477200  0.60814300  0.88694900  1.0
  O  O27  1  0.13365500  0.14558300  0.85971100  1.0
  O  O28  1  0.11343900  0.39156800  0.11025000  1.0
  O  O29  1  0.13522300  0.36051400  0.63495000  1.0
  O  O30  1  0.13784400  0.63939400  0.35814300  1.0
  O  O31  1  0.14409500  0.85697100  0.13126800  1.0
  O  O32  1  0.35710300  0.14183000  0.63242200  1.0
  O  O33  1  0.36030500  0.36245300  0.85782900  1.0
  O  O34  1  0.36260300  0.63439200  0.13484800  1.0
  O  O35  1  0.38220000  0.60798200  0.60740900  1.0
  O  O36  1  0.36757000  0.85361900  0.35882800  1.0
  O  O37  1  0.38500500  0.38937600  0.38529700  1.0
  O  O38  1  0.39251900  0.10824100  0.11605700  1.0
  O  O39  1  0.39220900  0.88801100  0.88910100  1.0
  O  O40  1  0.60749600  0.38729200  0.61054500  1.0
  O  O41  1  0.60929000  0.60449200  0.38339800  1.0
  O  O42  1  0.61429300  0.88783700  0.11449000  1.0
  O  O43  1  0.63849500  0.35784400  0.13900400  1.0
  O  O44  1  0.61710200  0.10634600  0.89159400  1.0
  O  O45  1  0.63708800  0.14201800  0.36482000  1.0
  O  O46  1  0.63932100  0.86214800  0.64207000  1.0
  O  O47  1  0.64217100  0.64358100  0.86750900  1.0
  O  O48  1  0.86021500  0.35833300  0.36337400  1.0
  O  O49  1  0.86143200  0.13341900  0.14149600  1.0
  O  O50  1  0.86440700  0.86209500  0.86469300  1.0
  O  O51  1  0.88135000  0.89310000  0.39410100  1.0
  O  O52  1  0.86639600  0.64195100  0.64227200  1.0
  O  O53  1  0.88496800  0.11567800  0.61285300  1.0
  O  O54  1  0.88924800  0.39235800  0.88812600  1.0
  O  O55  1  0.89197800  0.61650000  0.11160600  1.0

Get direct link