Mg2CrN3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1029520 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

Mg2CrN3

MP-ID

mp-1029520

Elements

Sites

Density

3.3516

g/cm³

Volume

141.33

Å³

Cell a

5.7614

Cell b

5.8003

Cell c

4.8944

α Angle

90.00

β Angle

90.00

γ Angle

120.22

Space Group

Cmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
17.70	5.0119	10.2	(0,1,0)
17.70	5.0118	10.2	(1,-1,0)
17.82	4.9783	55.1	(1,0,0)
25.44	3.5017	16.2	(0,1,1)
25.44	3.5016	16.2	(0,1,-1)
25.44	3.5016	16.2	(1,-1,-1)
25.44	3.5016	16.2	(1,-1,1)
30.83	2.9001	60.7	(1,-2,0)
31.05	2.8807	49.0	(1,1,0)
31.05	2.8806	49.0	(2,-1,0)
35.83	2.5059	1.0	(0,2,0)
35.83	2.5059	1.0	(2,-2,0)
36.00	2.4950	25.8	(1,-2,-1)
36.00	2.4950	25.8	(1,-2,1)
36.08	2.4892	1.4	(2,0,0)
36.18	2.4826	28.5	(1,1,1)
36.18	2.4826	28.5	(1,1,-1)
36.18	2.4826	28.5	(2,-1,-1)
36.18	2.4826	28.5	(2,-1,1)
36.72	2.4472	100.0	(0,0,2)
40.44	2.2306	2.4	(0,2,1)
40.44	2.2306	2.4	(0,2,-1)
40.44	2.2305	2.4	(2,-2,-1)
40.44	2.2305	2.4	(2,-2,1)

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Energy Properties

Formation Energy/atom

-0.85573

eV/atom

Energy/atom

-7.17720

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.3329

eV/atom

Volume/atom

11.78

Å³

c/a Ratio

0.8495

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.014150

μB/Å³

Elastic Properties

K_VRH

124.288

GPa

G_VRH

51.678

GPa

Young's Modulus E

136.162

GPa

Poisson Ratio ν

0.317

Pugh Ratio K/G

2.405

Vickers Hardness Est.

4.201

GPa

Ductility

Brittle

Anisotropy

1.372

Lame λ

89.836

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0591

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.473%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8151

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-100.025

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Interstitial Alloy

Matrix Element

N · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3720

Homogeneous Poisson ν

0.3170

Debye Temperature

575.0

Sound Velocity

4,395.8

m/s

Homogeneity

0.3170

Related Tasks

Related computation task IDs (2)

aaacgpbq aaaeknoa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029520

Reference Citation

The crystal structure and related material properties of Mg2CrN3 were obtained from the Materials Project database (MP-ID: mp-1029520, 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_Mg2CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76141339
_cell_length_b   5.80024505
_cell_length_c   4.89437305
_cell_angle_alpha   89.99987715
_cell_angle_beta   90.00005208
_cell_angle_gamma   120.22245837
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CrN3
_chemical_formula_sum   'Mg4 Cr2 N6'
_cell_volume   141.32701209
_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
  Mg  Mg0  1  0.32406740  0.33253932  0.46791672  1.0
  Mg  Mg1  1  0.67594310  0.00848495  0.46792774  1.0
  Mg  Mg2  1  0.67594286  0.66746322  0.96791489  1.0
  Mg  Mg3  1  0.32404578  0.99150666  0.96792578  1.0
  Cr  Cr4  1  0.00000474  0.67207412  0.47785386  1.0
  Cr  Cr5  1  -0.00000291  0.32792591  0.97784821  1.0
  N  N6  1  0.29900848  0.33362977  0.90400393  1.0
  N  N7  1  0.70098207  0.03462083  0.90400789  1.0
  N  N8  1  0.70098553  0.66637068  0.40399926  1.0
  N  N9  1  0.29902318  0.96538546  0.40400474  1.0
  N  N10  1  -0.00000301  0.62844213  0.85030537  1.0
  N  N11  1  0.00000278  0.37155696  0.35029560  1.0

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