Li6RuN4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1030649 · Space group: P4_2/nmc (#137)

Materials Project API

Basic Information

Formula

Li6RuN4

MP-ID

mp-1030649

Elements

Sites

Density

3.0061

g/cm³

Volume

219.57

Å³

Cell a

6.6739

Cell b

6.6739

Cell c

4.9297

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/nmc

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
18.80	4.7191	57.3	(1,1,0)
22.42	3.9652	100.0	(1,0,1)
26.72	3.3369	24.1	(2,0,0)
32.40	2.7634	8.7	(2,0,1)
35.15	2.5532	49.1	(2,1,1)
36.45	2.4648	4.4	(0,0,2)
38.14	2.3596	6.1	(2,2,0)
41.32	2.1848	16.1	(1,1,2)
42.85	2.1105	11.5	(3,1,0)
44.69	2.0277	19.9	(3,0,1)
45.76	1.9826	9.4	(2,0,2)
47.86	1.9005	1.4	(2,1,2)
52.83	1.7329	10.7	(3,2,1)
53.78	1.7045	18.1	(2,2,2)
55.04	1.6685	10.0	(4,0,0)
57.49	1.6031	11.5	(3,1,2)
57.78	1.5956	3.7	(1,0,3)
58.69	1.5731	2.7	(3,3,0)
60.17	1.5379	12.2	(4,1,1)
62.21	1.4923	4.9	(4,2,0)
64.76	1.4395	13.0	(2,1,3)
65.33	1.4283	1.1	(4,2,1)
67.83	1.3817	2.9	(4,0,2)
71.10	1.3260	3.8	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.50112

eV/atom

Energy/atom

-5.41758

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.2863

eV/atom

Volume/atom

9.98

Å³

c/a Ratio

0.7387

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4292

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.545

Element Family

Alkali-AlkEarth

Solute Fraction

0.455

Interstitial Fraction

0.364

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

0.0303

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.547%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9689

smaller = more stable mixing

VEC

3.091

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-127.735

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.566

Family

Interstitial Alloy

Matrix Element

Li · 0.545

Related Tasks

Related computation task IDs (2)

aaacgqsj aaaeakqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1030649

Reference Citation

The crystal structure and related material properties of Li6RuN4 were obtained from the Materials Project database (MP-ID: mp-1030649, 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_Li6RuN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67386900
_cell_length_b   6.67386900
_cell_length_c   4.92968100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6RuN4
_chemical_formula_sum   'Li12 Ru2 N8'
_cell_volume   219.57059180
_cell_formula_units_Z   2
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  0.00000000  0.50000000  0.59718400  1.0
  Li  Li1  1  0.50000000  0.00000000  0.90281600  1.0
  Li  Li2  1  0.50000000  0.00000000  0.40281600  1.0
  Li  Li3  1  0.00000000  0.50000000  0.09718400  1.0
  Li  Li4  1  0.21393500  0.21393500  0.50000000  1.0
  Li  Li5  1  0.78606500  0.78606500  0.50000000  1.0
  Li  Li6  1  0.71393500  0.71393500  0.00000000  1.0
  Li  Li7  1  0.28606500  0.28606500  0.00000000  1.0
  Li  Li8  1  0.78606500  0.21393500  0.50000000  1.0
  Li  Li9  1  0.21393500  0.78606500  0.50000000  1.0
  Li  Li10  1  0.28606500  0.71393500  0.00000000  1.0
  Li  Li11  1  0.71393500  0.28606500  0.00000000  1.0
  Ru  Ru12  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru13  1  0.00000000  0.00000000  0.00000000  1.0
  N  N14  1  0.25448500  0.50000000  0.30877400  1.0
  N  N15  1  0.74551500  0.50000000  0.30877400  1.0
  N  N16  1  0.75448500  0.00000000  0.19122600  1.0
  N  N17  1  0.24551500  0.00000000  0.19122600  1.0
  N  N18  1  0.50000000  0.25448500  0.69122600  1.0
  N  N19  1  0.50000000  0.74551500  0.69122600  1.0
  N  N20  1  0.00000000  0.75448500  0.80877400  1.0
  N  N21  1  0.00000000  0.24551500  0.80877400  1.0

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