LiCrN2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1029395 · Space group: I-42d (#122)

Materials Project API

Basic Information

Formula

LiCrN2

MP-ID

mp-1029395

Elements

Sites

Density

3.2128

g/cm³

Volume

89.88

Å³

Cell a

5.3355

Cell b

5.3355

Cell c

5.3355

α Angle

128.76

β Angle

128.76

γ Angle

75.40

Space Group

I-42d

Point Group

-42m

Crystal System

Tetragonal

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 22)

2θ	d (Å)	I	hkl
21.95	4.0490	100.0	(1,0,0)
34.75	2.5816	74.8	(1,1,0)
37.43	2.4027	12.6	(2,1,-1)
39.04	2.3071	8.6	(1,-1,1)
42.84	2.1108	2.7	(2,2,-2)
45.24	2.0045	15.5	(1,0,1)
55.19	1.6641	13.1	(2,1,0)
56.40	1.6314	11.2	(0,0,2)
58.18	1.5858	3.1	(3,2,-2)
59.34	1.5573	20.3	(3,1,-1)
61.26	1.5132	1.7	(2,-1,1)
67.98	1.3791	15.5	(2,0,1)
69.67	1.3497	3.7	(3,0,0)
72.30	1.3068	5.2	(3,2,-1)
73.26	1.2921	6.4	(3,3,-2)
73.35	1.2908	3.2	(2,2,0)
75.08	1.2653	6.0	(1,0,2)
82.69	1.1670	1.7	(4,3,-3)
82.87	1.1650	1.5	(2,1,1)
83.87	1.1535	2.7	(2,-2,2)
85.37	1.1371	2.0	(4,1,-1)
88.04	1.1094	3.1	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.67831

eV/atom

Energy/atom

-7.73794

eV/atom

Energy above Hull

0.1056

eV/atom

Uncorrected Energy

-7.5574

eV/atom

Volume/atom

11.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9808

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022040

μB/Å³

Elastic Properties

K_VRH

87.366

GPa

G_VRH

47.814

GPa

Young's Modulus E

121.311

GPa

Poisson Ratio ν

0.269

Pugh Ratio K/G

1.827

Vickers Hardness Est.

6.490

GPa

Ductility

Brittle

Anisotropy

0.291

Lame λ

55.490

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0488

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.246%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8930

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-122.134

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.438

Family

Interstitial Alloy

Matrix Element

N · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2910

Homogeneous Poisson ν

0.2690

Debye Temperature

570.4

Sound Velocity

4,292.3

m/s

Homogeneity

0.2690

Related Tasks

Related computation task IDs (2)

aaacgowx aaadxmiz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029395

Reference Citation

The crystal structure and related material properties of LiCrN2 were obtained from the Materials Project database (MP-ID: mp-1029395, 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_LiCrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33546232
_cell_length_b   5.33546232
_cell_length_c   5.33546232
_cell_angle_alpha   128.75949235
_cell_angle_beta   128.75949235
_cell_angle_gamma   75.39786968
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCrN2
_chemical_formula_sum   'Li2 Cr2 N4'
_cell_volume   89.87978806
_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  0.25000000  0.75000000  0.50000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr2  1  0.75000000  0.25000000  0.50000000  1.0
  Cr  Cr3  1  0.00000000  0.00000000  0.00000000  1.0
  N  N4  1  0.06246700  0.62500000  0.93746700  1.0
  N  N5  1  0.68753300  0.12500000  0.06253300  1.0
  N  N6  1  0.87500000  0.93753300  0.56253300  1.0
  N  N7  1  0.37500000  0.31246700  0.43746700  1.0

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