MnCoN2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1029367 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

MnCoN2

MP-ID

mp-1029367

Elements

Sites

Density

6.2386

g/cm³

Volume

37.77

Å³

Cell a

5.1604

Cell b

5.1604

Cell c

5.1604

α Angle

33.74

β Angle

33.74

γ Angle

33.74

Space Group

R3m

Point Group

Crystal System

Trigonal

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 16)

2θ	d (Å)	I	hkl
18.25	4.8621	1.1	(1,1,1)
36.78	2.4437	50.0	(1,1,0)
36.78	2.4437	100.0	(1,0,1)
36.98	2.4311	48.9	(2,2,2)
42.78	2.1135	56.1	(2,1,1)
61.97	1.4974	25.6	(1,0,-1)
61.97	1.4974	12.8	(1,-1,0)
62.24	1.4916	37.4	(3,3,2)
74.29	1.2768	5.2	(0,0,2)
74.29	1.2768	10.5	(2,0,0)
74.41	1.2750	10.4	(3,2,1)
74.41	1.2750	20.8	(3,1,2)
74.66	1.2714	15.3	(4,3,3)
78.24	1.2218	3.0	(2,2,0)
78.24	1.2218	6.0	(2,0,2)
78.72	1.2155	2.9	(4,4,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.32481

eV/atom

Energy/atom

-8.56781

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.7104

eV/atom

Volume/atom

9.44

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0009

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

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

0.1662

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.383%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6727

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.369

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Interstitial Alloy

Matrix Element

N · 0.500

Related Tasks

Related computation task IDs (5)

aaadnppn aaadunux aaaegybv aaaesabd aaafxbto

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029367

Reference Citation

The crystal structure and related material properties of MnCoN2 were obtained from the Materials Project database (MP-ID: mp-1029367, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MnCoN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16042604
_cell_length_b   5.16042604
_cell_length_c   5.16042594
_cell_angle_alpha   33.73654481
_cell_angle_beta   33.73654481
_cell_angle_gamma   33.73653857
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCoN2
_chemical_formula_sum   'Mn1 Co1 N2'
_cell_volume   37.76595368
_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
  Mn  Mn0  1  0.81360783  0.81360783  0.81360783  1.0
  Co  Co1  1  0.30931546  0.30931546  0.30931546  1.0
  N  N2  1  0.93377130  0.93377130  0.93377130  1.0
  N  N3  1  0.43880142  0.43880142  0.43880142  1.0

Get direct link