Mn3ZnC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672229 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Mn3ZnC

MP-ID

mp-672229

Elements

Sites

Density

4.1522

g/cm³

Volume

96.87

Å³

Cell a

4.5927

Cell b

4.5927

Cell c

4.5927

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
19.33	4.5927	100.0	(1,0,0)
27.46	3.2475	4.4	(1,1,0)
33.80	2.6516	28.2	(1,1,1)
39.23	2.2964	74.2	(2,0,0)
44.09	2.0539	46.9	(2,1,0)
48.56	1.8750	1.7	(2,1,1)
56.69	1.6238	46.1	(2,2,0)
60.47	1.5309	21.8	(3,0,0)
67.66	1.3848	8.5	(3,1,1)
71.11	1.3258	14.6	(2,2,2)
74.49	1.2738	9.0	(3,2,0)
84.35	1.1482	6.7	(4,0,0)
87.59	1.1139	11.6	(3,2,2)

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Energy Properties

Formation Energy/atom

2.02581

eV/atom

Energy/atom

-10.55576

eV/atom

Energy above Hull

2.0724

eV/atom

Uncorrected Energy

-5.5965

eV/atom

Volume/atom

19.37

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.1781

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.115390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.4495

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.632%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3919

smaller = more stable mixing

VEC

7.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.891

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.539

Family

Interstitial Alloy

Matrix Element

Mn · 0.600

Related Tasks

Related computation task IDs (5)

aaadonpa aaadvzrh aaadyhjr aaaeprqo aaafbkbv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672229

Reference Citation

The crystal structure and related material properties of Mn3ZnC were obtained from the Materials Project database (MP-ID: mp-672229, 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_Mn3ZnC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59271500
_cell_length_b   4.59271500
_cell_length_c   4.59271500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3ZnC
_chemical_formula_sum   'Mn3 Zn1 C1'
_cell_volume   96.87428020
_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  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn1  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn2  1  0.50000000  0.00000000  0.00000000  1.0
  Zn  Zn3  1  0.00000000  0.00000000  0.00000000  1.0
  C  C4  1  0.50000000  0.50000000  0.50000000  1.0

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