Li10FeNi9O20

High-Entropy Materials HEA

MP-ID: mp-769545 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li10FeNi9O20

MP-ID

mp-769545

Elements

Sites

Density

4.6424

g/cm³

Volume

348.20

Å³

Cell a

6.4852

Cell b

7.6739

Cell c

7.6938

α Angle

65.43

β Angle

89.20

γ Angle

89.61

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
18.54	4.7853	100.0	(1,0,1)
36.02	2.4936	15.2	(1,2,-1)
36.42	2.4669	13.7	(0,3,2)
36.56	2.4577	13.6	(2,-1,-2)
37.59	2.3926	5.8	(2,0,2)
37.86	2.3766	5.4	(2,2,0)
38.03	2.3664	5.3	(1,-3,-1)
38.04	2.3654	5.3	(1,-1,-3)
43.59	2.0765	24.9	(0,2,-2)
44.13	2.0524	23.7	(1,3,3)
44.35	2.0424	23.4	(3,-1,-1)
48.08	1.8924	5.0	(0,1,4)
48.17	1.8892	5.0	(2,-3,0)
48.21	1.8877	4.6	(3,2,1)
57.59	1.6005	4.7	(1,-2,3)
57.80	1.5951	2.2	(3,0,3)
58.19	1.5855	4.8	(2,3,4)
58.46	1.5787	4.7	(4,-1,0)
63.59	1.4632	6.6	(1,1,5)
63.74	1.4600	6.5	(3,-3,1)
63.93	1.4563	6.4	(4,2,2)
63.93	1.4563	6.6	(1,5,1)
64.13	1.4522	6.6	(3,1,-3)
64.77	1.4393	6.4	(2,-4,-4)

Get direct link

Energy Properties

Formation Energy/atom

-1.53203

eV/atom

Energy/atom

-5.99553

eV/atom

Energy above Hull

0.0107

eV/atom

Uncorrected Energy

-5.0239

eV/atom

Volume/atom

8.71

Å³

c/a Ratio

1.1864

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040210

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

1.1210

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3199

J/mol·K

Ω Parameter

3.3593

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.655%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0514

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.595

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8086

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeawev

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769545

Reference Citation

The crystal structure and related material properties of Li10FeNi9O20 were obtained from the Materials Project database (MP-ID: mp-769545, 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_Li10FeNi9O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48520500
_cell_length_b   7.67389399
_cell_length_c   7.69378250
_cell_angle_alpha   65.43439931
_cell_angle_beta   89.20309810
_cell_angle_gamma   89.61196470
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li10FeNi9O20
_chemical_formula_sum   'Li10 Fe1 Ni9 O20'
_cell_volume   348.20347490
_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  0.30089800  0.69992600  0.69988800  1.0
  Li  Li1  1  0.80184100  0.70540700  0.20378300  1.0
  Li  Li2  1  0.10247300  0.89967800  0.90289800  1.0
  Li  Li3  1  0.89752700  0.10032200  0.09710200  1.0
  Li  Li4  1  0.59581700  0.90364700  0.40125900  1.0
  Li  Li5  1  0.40418300  0.09635300  0.59874100  1.0
  Li  Li6  1  0.19815900  0.29459300  0.79621700  1.0
  Li  Li7  1  0.00000000  0.50000000  0.00000000  1.0
  Li  Li8  1  0.69910200  0.30007400  0.30011200  1.0
  Li  Li9  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe10  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni11  1  0.69762700  0.79865400  0.79976800  1.0
  Ni  Ni12  1  0.20033300  0.80046300  0.29805100  1.0
  Ni  Ni13  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni14  1  0.30237300  0.20134600  0.20023200  1.0
  Ni  Ni15  1  0.79966700  0.19953700  0.70194900  1.0
  Ni  Ni16  1  0.10091900  0.40312600  0.39901800  1.0
  Ni  Ni17  1  0.60068300  0.39906800  0.90154000  1.0
  Ni  Ni18  1  0.39931700  0.60093200  0.09846000  1.0
  Ni  Ni19  1  0.89908100  0.59687400  0.60098200  1.0
  O  O20  1  0.12292600  0.64534600  0.14830200  1.0
  O  O21  1  0.98796600  0.74142000  0.73647300  1.0
  O  O22  1  0.60951300  0.62642100  0.67124900  1.0
  O  O23  1  0.48584400  0.74704700  0.23348400  1.0
  O  O24  1  0.91016100  0.84981300  0.35323800  1.0
  O  O25  1  0.40542100  0.83257100  0.87356300  1.0
  O  O26  1  0.08983900  0.15018700  0.64676200  1.0
  O  O27  1  0.29516700  0.95182400  0.44496800  1.0
  O  O28  1  0.22380200  0.04720900  0.05251100  1.0
  O  O29  1  0.77619800  0.95279100  0.94748900  1.0
  O  O30  1  0.51415600  0.25295300  0.76651600  1.0
  O  O31  1  0.01203400  0.25858000  0.26352700  1.0
  O  O32  1  0.70483300  0.04817600  0.55503200  1.0
  O  O33  1  0.59457900  0.16742900  0.12643700  1.0
  O  O34  1  0.87707400  0.35465400  0.85169800  1.0
  O  O35  1  0.39048700  0.37357900  0.32875100  1.0
  O  O36  1  0.32647500  0.45425000  0.95719000  1.0
  O  O37  1  0.67352500  0.54575000  0.04281000  1.0
  O  O38  1  0.18256500  0.54590100  0.53635500  1.0
  O  O39  1  0.81743500  0.45409900  0.46364500  1.0

Get direct link