Li8N3O

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1020032 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Li8N3O

MP-ID

mp-1020032

Elements

Sites

Density

1.6991

g/cm³

Volume

110.97

Å³

Cell a

4.8055

Cell b

4.8055

Cell c

4.8055

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 7)

2θ	d (Å)	I	hkl
18.46	4.8055	2.1	(1,0,0)
32.27	2.7744	100.0	(1,1,1)
37.43	2.4027	3.4	(2,0,0)
53.97	1.6990	77.0	(2,2,0)
64.29	1.4489	21.4	(3,1,1)
79.84	1.2014	9.3	(4,0,0)
88.74	1.1025	7.0	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.55576

eV/atom

Energy/atom

-4.32527

eV/atom

Energy above Hull

0.2950

eV/atom

Uncorrected Energy

-4.2680

eV/atom

Volume/atom

9.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8504

J/mol·K

Ω Parameter

0.0232

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.580%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0231

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-95.351

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7500

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.423

Family

Interstitial Alloy

Matrix Element

Li · 0.667

Related Tasks

Related computation task IDs (2)

aaacgbtg aaadcazu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1020032

Reference Citation

The crystal structure and related material properties of Li8N3O were obtained from the Materials Project database (MP-ID: mp-1020032, 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_Li8N3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80547800
_cell_length_b   4.80547800
_cell_length_c   4.80547800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8N3O
_chemical_formula_sum   'Li8 N3 O1'
_cell_volume   110.97107165
_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  0.25755000  0.74245000  0.25755000  1.0
  Li  Li1  1  0.74245000  0.25755000  0.25755000  1.0
  Li  Li2  1  0.74245000  0.74245000  0.74245000  1.0
  Li  Li3  1  0.25755000  0.25755000  0.74245000  1.0
  Li  Li4  1  0.25755000  0.74245000  0.74245000  1.0
  Li  Li5  1  0.74245000  0.25755000  0.74245000  1.0
  Li  Li6  1  0.74245000  0.74245000  0.25755000  1.0
  Li  Li7  1  0.25755000  0.25755000  0.25755000  1.0
  N  N8  1  0.00000000  0.50000000  0.00000000  1.0
  N  N9  1  0.50000000  0.00000000  0.00000000  1.0
  N  N10  1  0.00000000  0.00000000  0.50000000  1.0
  O  O11  1  0.50000000  0.50000000  0.50000000  1.0

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