Mg(N3Cl)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078952 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Mg(N3Cl)2

MP-ID

mp-1078952

Elements

Sites

Density

2.0878

g/cm³

Volume

142.57

Å³

Cell a

5.8638

Cell b

5.8638

Cell c

5.8638

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 19)

2θ	d (Å)	I	hkl
18.53	4.7878	12.1	(1,1,1)
21.43	4.1463	7.6	(1,1,0)
30.49	2.9319	90.7	(2,1,1)
35.92	2.5003	18.3	(2,2,1)
37.57	2.3939	100.0	(2,2,2)
43.66	2.0732	90.1	(2,2,0)
47.81	1.9025	13.8	(3,2,2)
49.13	1.8543	3.3	(3,2,1)
54.18	1.6927	31.4	(3,3,2)
57.77	1.5959	4.3	(3,3,3)
63.46	1.4660	45.7	(4,2,2)
66.73	1.4017	2.7	(4,3,2)
67.81	1.3821	1.9	(4,3,3)
72.02	1.3112	15.4	(4,3,1)
75.12	1.2646	1.8	(4,4,3)
76.14	1.2502	20.7	(4,4,2)
80.19	1.1970	13.9	(4,4,4)
83.20	1.1612	2.1	(5,3,3)
88.16	1.1082	18.2	(5,4,3)

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Energy Properties

Formation Energy/atom

3.00569

eV/atom

Energy/atom

-3.14511

eV/atom

Energy above Hull

3.7575

eV/atom

Uncorrected Energy

-3.0087

eV/atom

Volume/atom

15.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.3537

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.100680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.0428

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.745%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5553

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.108

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.379

Family

Interstitial Alloy

Matrix Element

N · 0.667

Related Tasks

Related computation task IDs (2)

aaadszfo aaaezxjm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078952

Reference Citation

The crystal structure and related material properties of Mg(N3Cl)2 were obtained from the Materials Project database (MP-ID: mp-1078952, 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_Mg(N3Cl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86381450
_cell_length_b   5.86381450
_cell_length_c   5.86381450
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(N3Cl)2
_chemical_formula_sum   'Mg1 N6 Cl2'
_cell_volume   142.56918681
_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
  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0
  N  N1  1  0.73416300  0.73416300  0.26583700  1.0
  N  N2  1  0.73416300  0.26583700  0.26583700  1.0
  N  N3  1  0.73416300  0.26583700  0.73416300  1.0
  N  N4  1  0.26583700  0.73416300  0.73416300  1.0
  N  N5  1  0.26583700  0.73416300  0.26583700  1.0
  N  N6  1  0.26583700  0.26583700  0.73416300  1.0
  Cl  Cl7  1  0.25000000  0.25000000  0.25000000  1.0
  Cl  Cl8  1  0.75000000  0.75000000  0.75000000  1.0

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