Hf2Mn3V

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202774 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Hf2Mn3V

MP-ID

mp-3202774

Elements

Sites

Density

9.9739

g/cm³

Volume

95.35

Å³

Cell a

5.0259

Cell b

5.0259

Cell c

5.0259

α Angle

62.80

β Angle

62.80

γ Angle

62.80

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
20.93	4.2444	55.3	(1,0,0)
22.14	4.0148	12.8	(1,1,1)
34.25	2.6185	100.0	(1,0,-1)
35.80	2.5085	95.0	(2,1,1)
40.48	2.2285	71.4	(1,1,-1)
41.16	2.1932	62.2	(1,0,2)
41.16	2.1932	62.2	(2,1,0)
42.49	2.1274	59.4	(2,2,1)
42.60	2.1222	21.7	(2,0,0)
45.17	2.0074	5.4	(2,2,2)
50.38	1.8114	1.9	(0,2,2)
50.38	1.8114	3.9	(2,2,0)
54.04	1.6971	10.3	(2,0,-1)
55.67	1.6511	2.9	(1,3,1)
55.67	1.6511	1.4	(3,1,1)
57.27	1.6087	3.9	(3,2,2)
61.32	1.5118	12.6	(1,1,-2)
61.32	1.5118	6.3	(2,-1,-1)
62.33	1.4897	38.5	(3,1,0)
65.30	1.4289	15.7	(3,3,2)
66.04	1.4148	24.8	(0,3,0)
66.04	1.4148	5.0	(3,0,0)
67.01	1.3966	10.0	(0,3,2)
67.01	1.3966	19.9	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.26020

eV/atom

Energy/atom

-25.00060

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.0006

eV/atom

Volume/atom

15.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9568

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.041500

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

1.1499

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.425%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1304

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.323

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)

aaahafvq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202774

Reference Citation

The crystal structure and related material properties of Hf2Mn3V were obtained from the Materials Project database (MP-ID: mp-3202774, 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_Hf2Mn3V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02592243
_cell_length_b   5.02592281
_cell_length_c   5.02592296
_cell_angle_alpha   62.79712472
_cell_angle_beta   62.79712661
_cell_angle_gamma   62.79712619
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Mn3V
_chemical_formula_sum   'Hf2 Mn3 V1'
_cell_volume   95.35347809
_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
  Hf  Hf0  1  0.62433133  0.62433133  0.62433133  1.0
  Hf  Hf1  1  0.37566867  0.37566867  0.37566867  1.0
  Mn  Mn2  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn3  1  0.50000000  0.00000000  0.00000000  1.0
  Mn  Mn4  1  0.00000000  0.00000000  0.50000000  1.0
  V  V5  1  0.00000000  0.00000000  0.00000000  1.0

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