Zr2Mn3V

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201711 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Zr2Mn3V

MP-ID

mp-3201711

Elements

Sites

Density

6.5778

g/cm³

Volume

100.52

Å³

Cell a

5.1208

Cell b

5.3235

Cell c

5.3235

α Angle

60.00

β Angle

58.68

γ Angle

58.68

Space Group

R-3m

Point Group

-3m

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 24)

2θ	d (Å)	I	hkl
20.58	4.3165	3.3	(0,1,0)
33.67	2.6618	49.8	(1,2,1)
35.10	2.5564	50.3	(1,0,-1)
39.79	2.2656	60.0	(1,2,2)
40.41	2.2319	100.0	(0,2,1)
41.65	2.1686	49.2	(1,-1,-1)
41.86	2.1582	39.9	(0,2,0)
44.23	2.0479	9.9	(2,0,0)
60.22	1.5368	5.9	(2,3,3)
60.22	1.5368	3.0	(1,3,0)
61.15	1.5157	19.2	(0,3,1)
63.88	1.4572	4.9	(2,-1,-1)
63.88	1.4572	2.4	(3,1,0)
64.80	1.4388	19.0	(1,3,3)
64.80	1.4388	3.8	(2,3,0)
65.69	1.4215	15.7	(0,3,2)
65.69	1.4215	7.8	(2,2,-1)
67.01	1.3965	10.9	(1,-2,-2)
68.76	1.3653	3.9	(3,0,0)
70.80	1.3309	8.5	(2,2,4)
70.80	1.3309	16.9	(2,4,2)
74.19	1.2782	22.0	(2,0,-2)
81.54	1.1805	5.5	(3,1,4)
81.54	1.1805	2.7	(2,3,-1)

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Energy Properties

Formation Energy/atom

-0.24731

eV/atom

Energy/atom

-17.52051

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.5205

eV/atom

Volume/atom

16.75

Å³

c/a Ratio

1.0396

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0586

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.040370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

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

3.9627

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.734%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1166

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.889

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

Mn-rich Multi-Component

Matrix Element

Mn · 0.500

Related Tasks

Related computation task IDs (1)

aaahaegt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201711

Reference Citation

The crystal structure and related material properties of Zr2Mn3V were obtained from the Materials Project database (MP-ID: mp-3201711, 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_Zr2Mn3V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12079182
_cell_length_b   5.32353424
_cell_length_c   5.32353462
_cell_angle_alpha   59.99999762
_cell_angle_beta   58.68142878
_cell_angle_gamma   58.68143252
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Mn3V
_chemical_formula_sum   'Zr2 Mn3 V1'
_cell_volume   100.52471441
_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
  Zr  Zr0  1  0.75401566  0.74866145  0.74866145  1.0
  Zr  Zr1  1  0.49598434  0.50133855  0.50133855  1.0
  Mn  Mn2  1  0.12500000  0.62500000  0.12500000  1.0
  Mn  Mn3  1  0.12500000  0.12500000  0.62500000  1.0
  Mn  Mn4  1  0.12500000  0.12500000  0.12500000  1.0
  V  V5  1  0.62500000  0.12500000  0.12500000  1.0

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