Li3CoN2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1029492 · Space group: Ia-3 (#206)

Materials Project API

Basic Information

Formula

Li3CoN2

MP-ID

mp-1029492

Elements

Sites

Density

3.4085

g/cm³

Volume

420.03

Å³

Cell a

8.1715

Cell b

8.1715

Cell c

8.1715

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Ia-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

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
18.81	4.7178	3.7	(1,1,-1)
23.09	3.8521	100.0	(1,1,0)
32.88	2.7238	9.8	(1,1,1)
35.60	2.5218	51.2	(2,1,0)
38.15	2.3589	17.3	(2,2,-2)
40.56	2.2240	1.1	(2,2,-1)
42.86	2.1099	1.2	(3,1,-1)
45.07	2.0117	14.1	(2,1,1)
49.24	1.8505	7.1	(3,1,0)
53.17	1.7227	10.4	(3,2,-1)
55.06	1.6680	36.2	(4,0,0)
58.71	1.5726	1.3	(3,1,1)
60.48	1.5307	18.2	(3,2,0)
63.94	1.4559	2.3	(4,1,0)
65.63	1.4225	1.3	(3,3,-1)
67.30	1.3912	9.7	(4,2,-1)
68.95	1.3619	3.8	(2,2,2)
72.20	1.3085	2.7	(5,1,-1)
73.80	1.2840	10.4	(3,3,0)
80.08	1.1983	6.5	(4,3,-1)
81.63	1.1795	3.9	(4,4,-4)
83.18	1.1614	2.2	(3,2,2)
84.71	1.1442	1.0	(3,3,1)
86.25	1.1278	3.0	(4,2,1)

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Energy Properties

Formation Energy/atom

-0.38338

eV/atom

Energy/atom

-6.82535

eV/atom

Energy above Hull

0.0206

eV/atom

Uncorrected Energy

-5.1916

eV/atom

Volume/atom

8.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0265

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0386

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.288%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9217

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-118.077

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.504

Family

Interstitial Alloy

Matrix Element

Li · 0.500

Related Tasks

Related computation task IDs (2)

aaacgpeb aaadzpto

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029492

Reference Citation

The crystal structure and related material properties of Li3CoN2 were obtained from the Materials Project database (MP-ID: mp-1029492, 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_Li3CoN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.17144852
_cell_length_b   8.17144852
_cell_length_c   8.17144852
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CoN2
_chemical_formula_sum   'Li24 Co8 N16'
_cell_volume   420.02511124
_cell_formula_units_Z   8
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  0.51492300  0.47969100  0.25762200  1.0
  Li  Li1  1  0.77793000  0.02030900  0.53523200  1.0
  Li  Li2  1  0.72207000  0.25730100  0.24237800  1.0
  Li  Li3  1  0.98507700  0.24269900  0.96476800  1.0
  Li  Li4  1  0.53523200  0.77793000  0.02030900  1.0
  Li  Li5  1  0.25762200  0.51492300  0.47969100  1.0
  Li  Li6  1  0.96476800  0.98507700  0.24269900  1.0
  Li  Li7  1  0.24237800  0.72207000  0.25730100  1.0
  Li  Li8  1  0.25730100  0.24237800  0.72207000  1.0
  Li  Li9  1  0.24269900  0.96476800  0.98507700  1.0
  Li  Li10  1  0.47969100  0.25762200  0.51492300  1.0
  Li  Li11  1  0.02030900  0.53523200  0.77793000  1.0
  Li  Li12  1  0.48507700  0.52030900  0.74237800  1.0
  Li  Li13  1  0.22207000  0.97969100  0.46476800  1.0
  Li  Li14  1  0.27793000  0.74269900  0.75762200  1.0
  Li  Li15  1  0.01492300  0.75730100  0.03523200  1.0
  Li  Li16  1  0.46476800  0.22207000  0.97969100  1.0
  Li  Li17  1  0.74237800  0.48507700  0.52030900  1.0
  Li  Li18  1  0.03523200  0.01492300  0.75730100  1.0
  Li  Li19  1  0.75762200  0.27793000  0.74269900  1.0
  Li  Li20  1  0.74269900  0.75762200  0.27793000  1.0
  Li  Li21  1  0.75730100  0.03523200  0.01492300  1.0
  Li  Li22  1  0.52030900  0.74237800  0.48507700  1.0
  Li  Li23  1  0.97969100  0.46476800  0.22207000  1.0
  Co  Co24  1  0.22594200  0.22594200  0.22594200  1.0
  Co  Co25  1  0.00000000  0.27405800  0.50000000  1.0
  Co  Co26  1  0.50000000  0.00000000  0.27405800  1.0
  Co  Co27  1  0.27405800  0.50000000  0.00000000  1.0
  Co  Co28  1  0.77405800  0.77405800  0.77405800  1.0
  Co  Co29  1  0.00000000  0.72594200  0.50000000  1.0
  Co  Co30  1  0.50000000  0.00000000  0.72594200  1.0
  Co  Co31  1  0.72594200  0.50000000  0.00000000  1.0
  N  N32  1  0.00000000  0.00000000  0.00000000  1.0
  N  N33  1  0.00000000  0.50000000  0.50000000  1.0
  N  N34  1  0.50000000  0.00000000  0.50000000  1.0
  N  N35  1  0.50000000  0.50000000  0.00000000  1.0
  N  N36  1  0.21669200  0.25000000  0.46669200  1.0
  N  N37  1  0.28330800  0.75000000  0.03330800  1.0
  N  N38  1  0.46669200  0.21669200  0.25000000  1.0
  N  N39  1  0.03330800  0.28330800  0.75000000  1.0
  N  N40  1  0.75000000  0.03330800  0.28330800  1.0
  N  N41  1  0.25000000  0.46669200  0.21669200  1.0
  N  N42  1  0.78330800  0.75000000  0.53330800  1.0
  N  N43  1  0.71669200  0.25000000  0.96669200  1.0
  N  N44  1  0.53330800  0.78330800  0.75000000  1.0
  N  N45  1  0.96669200  0.71669200  0.25000000  1.0
  N  N46  1  0.25000000  0.96669200  0.71669200  1.0
  N  N47  1  0.75000000  0.53330800  0.78330800  1.0

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