Mn2ZnAs2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8322 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Mn2ZnAs2

MP-ID

mp-8322

Elements

Sites

Density

6.1986

g/cm³

Volume

87.10

Å³

Cell a

3.9585

Cell b

3.9585

Cell c

6.4184

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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 23)

2θ	d (Å)	I	hkl
25.99	3.4281	16.6	(1,0,-1,0)
27.80	3.2092	7.4	(0,0,0,2)
29.54	3.0239	98.0	(1,0,-1,1)
38.42	2.3428	97.7	(1,0,-1,2)
42.24	2.1395	6.1	(0,0,0,3)
45.85	1.9792	100.0	(2,-1,-1,0)
50.27	1.8150	57.9	(1,0,-1,3)
53.46	1.7141	2.1	(2,0,-2,0)
54.47	1.6846	6.8	(2,-1,-1,2)
55.49	1.6560	16.0	(2,0,-2,1)
57.43	1.6046	2.0	(0,0,0,4)
61.31	1.5119	23.2	(2,0,-2,2)
64.07	1.4533	1.5	(1,0,-1,4)
64.09	1.4529	9.6	(2,-1,-1,3)
70.38	1.3377	20.2	(2,0,-2,3)
73.02	1.2957	1.1	(3,-1,-2,0)
73.82	1.2837	2.2	(0,0,0,5)
74.74	1.2701	12.8	(3,-1,-2,1)
76.41	1.2464	5.4	(2,-1,-1,4)
79.77	1.2022	12.3	(1,0,-1,5)
79.83	1.2015	20.9	(3,-1,-2,2)
84.85	1.1427	15.5	(3,0,-3,0)
88.15	1.1083	22.4	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

0.08894

eV/atom

Energy/atom

-5.69587

eV/atom

Energy above Hull

0.3028

eV/atom

Uncorrected Energy

-5.6959

eV/atom

Volume/atom

17.42

Å³

c/a Ratio

1.6214

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.4737

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.062850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

14.0261

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.046%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2946

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.739

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.380

Family

Mn-rich Multi-Component

Matrix Element

Mn · 0.400

Related Tasks

Related computation task IDs (5)

aaacixis aaadsmuw aaadxkph aaaeuotz aaafsckz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8322

Reference Citation

The crystal structure and related material properties of Mn2ZnAs2 were obtained from the Materials Project database (MP-ID: mp-8322, 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_Mn2ZnAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95846590
_cell_length_b   3.95846590
_cell_length_c   6.41840600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999832
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2ZnAs2
_chemical_formula_sum   'Mn2 Zn1 As2'
_cell_volume   87.09869345
_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  0.66666700  0.33333300  0.62248500  1.0
  Mn  Mn1  1  0.33333300  0.66666700  0.37751500  1.0
  Zn  Zn2  1  0.00000000  0.00000000  0.00000000  1.0
  As  As3  1  0.33333300  0.66666700  0.75626100  1.0
  As  As4  1  0.66666700  0.33333300  0.24373900  1.0

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