Mn3V2Si3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1180331 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Mn3V2Si3

MP-ID

mp-1180331

Elements

Sites

Density

5.6183

g/cm³

Volume

207.46

Å³

Cell a

7.0675

Cell b

7.0675

Cell c

4.7958

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
14.47	6.1207	2.3	(1,-1,0,0)
14.47	6.1207	4.6	(1,0,-1,0)
29.18	3.0603	22.9	(2,0,-2,0)
31.45	2.8449	19.1	(2,-1,-1,1)
37.51	2.3979	17.0	(0,0,0,2)
38.93	2.3134	37.8	(3,-1,-2,0)
40.40	2.2327	25.1	(1,0,-1,2)
43.43	2.0836	100.0	(3,-1,-2,1)
44.40	2.0402	76.5	(3,0,-3,0)
45.73	1.9842	64.7	(2,-1,-1,2)
45.73	1.9842	32.3	(1,1,-2,2)
48.21	1.8875	1.5	(2,0,-2,2)
57.60	1.6003	8.3	(4,-1,-3,1)
59.49	1.5539	2.1	(3,0,-3,2)
60.51	1.5302	3.4	(4,0,-4,0)
63.92	1.4565	1.9	(2,-1,-1,3)
65.64	1.4224	23.8	(4,-2,-2,2)
66.60	1.4042	2.0	(5,-2,-3,0)
66.60	1.4042	1.0	(3,2,-5,0)
67.62	1.3855	8.0	(4,-1,-3,2)
69.79	1.3476	18.7	(5,-2,-3,1)
70.51	1.3356	6.1	(5,-1,-4,0)
71.77	1.3152	20.1	(3,-1,-2,3)
73.40	1.2899	16.9	(4,0,-4,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.36863

eV/atom

Energy/atom

-12.68743

eV/atom

Energy above Hull

0.1529

eV/atom

Uncorrected Energy

-8.1029

eV/atom

Volume/atom

12.97

Å³

c/a Ratio

0.6786

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9012

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.062190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.375

Element Family

3d-TM

Solute Fraction

0.625

Interstitial Fraction

0.375

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9974

J/mol·K

Ω Parameter

0.4258

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.411%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1570

smaller = more stable mixing

VEC

5.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.938

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9851

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.513

Family

Mn-rich Multi-Component

Matrix Element

Mn · 0.375

Related Tasks

Related computation task IDs (5)

aaadngoy aaadtezt aaaeajmo aaaetvvd aaafinio

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1180331

Reference Citation

The crystal structure and related material properties of Mn3V2Si3 were obtained from the Materials Project database (MP-ID: mp-1180331, 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_Mn3V2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06752818
_cell_length_b   7.06752818
_cell_length_c   4.79580000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000170
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3V2Si3
_chemical_formula_sum   'Mn6 V4 Si6'
_cell_volume   207.45637523
_cell_formula_units_Z   2
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  0.73903300  0.73903300  0.25000000  1.0
  Mn  Mn1  1  0.26096700  0.00000000  0.25000000  1.0
  Mn  Mn2  1  0.00000000  0.26096700  0.25000000  1.0
  Mn  Mn3  1  0.26096700  0.26096700  0.75000000  1.0
  Mn  Mn4  1  0.73903300  0.00000000  0.75000000  1.0
  Mn  Mn5  1  0.00000000  0.73903300  0.75000000  1.0
  V  V6  1  0.66666700  0.33333300  0.50000000  1.0
  V  V7  1  0.33333300  0.66666700  0.50000000  1.0
  V  V8  1  0.33333300  0.66666700  0.00000000  1.0
  V  V9  1  0.66666700  0.33333300  0.00000000  1.0
  Si  Si10  1  0.38065600  0.38065600  0.25000000  1.0
  Si  Si11  1  0.61934400  0.00000000  0.25000000  1.0
  Si  Si12  1  0.00000000  0.61934400  0.25000000  1.0
  Si  Si13  1  0.61934400  0.61934400  0.75000000  1.0
  Si  Si14  1  0.38065600  0.00000000  0.75000000  1.0
  Si  Si15  1  0.00000000  0.38065600  0.75000000  1.0

Get direct link