LiNi9O10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-775737 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiNi9O10

MP-ID

mp-775737

Elements

Sites

Density

6.2682

g/cm³

Volume

184.16

Å³

Cell a

5.9205

Cell b

5.1302

Cell c

6.6448

α Angle

97.57

β Angle

77.13

γ Angle

73.21

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
13.98	6.3332	9.7	(0,0,1)
16.26	5.4498	7.1	(1,0,0)
18.33	4.8407	7.2	(1,0,1)
18.48	4.8019	6.4	(0,1,0)
20.23	4.3906	4.5	(1,1,0)
20.73	4.2843	4.8	(0,1,-1)
24.30	3.6631	3.3	(1,0,-1)
24.33	3.6588	3.5	(1,1,1)
25.01	3.5598	3.6	(1,1,-1)
25.53	3.4896	3.4	(0,1,1)
27.84	3.2044	2.3	(1,-1,1)
28.18	3.1666	2.7	(0,0,2)
28.44	3.1381	2.4	(1,0,2)
28.54	3.1280	2.6	(1,-1,0)
30.37	2.9430	2.2	(0,1,-2)
31.98	2.7982	1.8	(2,1,0)
31.99	2.7977	1.7	(2,0,1)
32.86	2.7255	1.4	(2,1,1)
32.87	2.7249	1.4	(2,0,0)
33.83	2.6496	1.1	(1,-1,2)
34.43	2.6048	1.2	(1,1,2)
35.43	2.5334	1.2	(1,1,-2)
35.55	2.5253	1.0	(1,2,0)
35.56	2.5247	1.0	(1,-1,-1)

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Energy Properties

Formation Energy/atom

-1.25024

eV/atom

Energy/atom

-6.42073

eV/atom

Energy above Hull

0.0238

eV/atom

Uncorrected Energy

-4.9338

eV/atom

Volume/atom

9.21

Å³

c/a Ratio

1.1224

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.092310

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

0.8557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1142

J/mol·K

Ω Parameter

8.1782

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.321%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8351

smaller = more stable mixing

VEC

6.550

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.720

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7789

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.554

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (1)

aaaeahup

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775737

Reference Citation

The crystal structure and related material properties of LiNi9O10 were obtained from the Materials Project database (MP-ID: mp-775737, 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_LiNi9O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92045739
_cell_length_b   5.13022835
_cell_length_c   6.64479678
_cell_angle_alpha   97.57266902
_cell_angle_beta   77.12847249
_cell_angle_gamma   73.21164061
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi9O10
_chemical_formula_sum   'Li1 Ni9 O10'
_cell_volume   184.16106676
_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  0.10000000  0.20000000  0.40000000  1.0
  Ni  Ni1  1  0.70330400  0.39917700  0.79649200  1.0
  Ni  Ni2  1  0.19881100  0.39978000  0.79706700  1.0
  Ni  Ni3  1  0.90280900  0.79852600  0.59704000  1.0
  Ni  Ni4  1  0.39778900  0.80356300  0.59937000  1.0
  Ni  Ni5  1  0.60000000  0.20000000  0.40000000  1.0
  Ni  Ni6  1  0.80221100  0.59643700  0.20063000  1.0
  Ni  Ni7  1  0.00118900  0.00022000  0.00293300  1.0
  Ni  Ni8  1  0.29719100  0.60147400  0.20296000  1.0
  Ni  Ni9  1  0.49669600  0.00082300  0.00350800  1.0
  O  O10  1  0.35067100  0.69897500  0.90197000  1.0
  O  O11  1  0.84932900  0.70102500  0.89803000  1.0
  O  O12  1  0.54901000  0.09682900  0.69923500  1.0
  O  O13  1  0.05191800  0.09340100  0.70702700  1.0
  O  O14  1  0.73839700  0.50763800  0.50423500  1.0
  O  O15  1  0.25524300  0.50702500  0.50354500  1.0
  O  O16  1  0.94475700  0.89297500  0.29645500  1.0
  O  O17  1  0.46160300  0.89236200  0.29576500  1.0
  O  O18  1  0.65099000  0.30317100  0.10076500  1.0
  O  O19  1  0.14808200  0.30659900  0.09297300  1.0

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