Mn3SiNi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-669554 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Mn3SiNi2

MP-ID

mp-669554

Elements

Sites

Density

6.7519

g/cm³

Volume

305.24

Å³

Cell a

7.5577

Cell b

7.5577

Cell c

7.5577

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

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 17)

2θ	d (Å)	I	hkl
14.35	6.1708	4.8	(1,1,1)
27.68	3.2226	1.8	(2,2,1)
28.94	3.0854	11.6	(2,2,2)
36.65	2.4520	2.8	(3,2,2)
41.39	2.1817	30.6	(3,3,2)
44.02	2.0569	100.0	(3,3,3)
48.16	1.8894	19.4	(4,2,2)
50.52	1.8066	1.8	(4,3,2)
51.29	1.7814	11.3	(4,3,3)
62.01	1.4966	4.2	(5,3,3)
65.33	1.4283	1.7	(5,4,3)
67.29	1.3915	6.1	(5,4,2)
72.37	1.3058	1.4	(5,5,3)
75.47	1.2596	27.4	(5,5,2)
77.31	1.2342	6.6	(6,4,3)
82.16	1.1732	2.6	(6,5,4)
82.76	1.1662	6.3	(6,5,3)

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Energy Properties

Formation Energy/atom

-0.19616

eV/atom

Energy/atom

-7.60810

eV/atom

Energy above Hull

0.0920

eV/atom

Uncorrected Energy

-7.6081

eV/atom

Volume/atom

12.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

44.5821

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.146050

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

0.167

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

0.5251

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.850%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1784

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.889

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.667

Family

Interstitial Alloy

Matrix Element

Mn · 0.500

Related Tasks

Related computation task IDs (5)

aaadnlrq aaadqxis aaadyzqr aaaetlmh aaafigjx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669554

Reference Citation

The crystal structure and related material properties of Mn3SiNi2 were obtained from the Materials Project database (MP-ID: mp-669554, 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…

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Raw CIF Data

# generated using pymatgen
data_Mn3SiNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55764637
_cell_length_b   7.55764637
_cell_length_c   7.55764637
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3SiNi2
_chemical_formula_sum   'Mn12 Si4 Ni8'
_cell_volume   305.24229035
_cell_formula_units_Z   4
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  0.94053500  0.55946500  0.55946500  1.0
  Mn  Mn1  1  0.69053500  0.30946500  0.30946500  1.0
  Mn  Mn2  1  0.69053500  0.69053500  0.30946500  1.0
  Mn  Mn3  1  0.69053500  0.30946500  0.69053500  1.0
  Mn  Mn4  1  0.55946500  0.94053500  0.55946500  1.0
  Mn  Mn5  1  0.55946500  0.94053500  0.94053500  1.0
  Mn  Mn6  1  0.30946500  0.69053500  0.30946500  1.0
  Mn  Mn7  1  0.30946500  0.69053500  0.69053500  1.0
  Mn  Mn8  1  0.94053500  0.94053500  0.55946500  1.0
  Mn  Mn9  1  0.94053500  0.55946500  0.94053500  1.0
  Mn  Mn10  1  0.55946500  0.55946500  0.94053500  1.0
  Mn  Mn11  1  0.30946500  0.30946500  0.69053500  1.0
  Si  Si12  1  0.12500000  0.12500000  0.12500000  1.0
  Si  Si13  1  0.12500000  0.12500000  0.62500000  1.0
  Si  Si14  1  0.12500000  0.62500000  0.12500000  1.0
  Si  Si15  1  0.62500000  0.12500000  0.12500000  1.0
  Ni  Ni16  1  0.33607100  0.99178800  0.33607100  1.0
  Ni  Ni17  1  0.33607100  0.33607100  0.99178800  1.0
  Ni  Ni18  1  0.91392900  0.25821200  0.91392900  1.0
  Ni  Ni19  1  0.91392900  0.91392900  0.25821200  1.0
  Ni  Ni20  1  0.99178800  0.33607100  0.33607100  1.0
  Ni  Ni21  1  0.91392900  0.91392900  0.91392900  1.0
  Ni  Ni22  1  0.25821200  0.91392900  0.91392900  1.0
  Ni  Ni23  1  0.33607100  0.33607100  0.33607100  1.0

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