Sc2MnSi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-999201 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Sc2MnSi

MP-ID

mp-999201

Elements

Sites

Density

4.4247

g/cm³

Volume

64.90

Å³

Cell a

4.5108

Cell b

4.5108

Cell c

4.5108

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 7)

2θ	d (Å)	I	hkl
24.16	3.6831	3.3	(1,1,1)
27.97	3.1896	3.3	(1,1,0)
39.97	2.2554	100.0	(2,1,1)
47.26	1.9234	1.5	(2,2,1)
57.81	1.5948	15.4	(2,2,0)
72.60	1.3022	29.6	(3,3,2)
86.25	1.1277	9.2	(4,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.18256

eV/atom

Energy/atom

-6.99563

eV/atom

Energy above Hull

0.3522

eV/atom

Uncorrected Energy

-7.0134

eV/atom

Volume/atom

16.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0009

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.015420

μB/Å³

Elastic Properties

K_VRH

93.510

GPa

G_VRH

13.769

GPa

Young's Modulus E

39.374

GPa

Poisson Ratio ν

0.430

Pugh Ratio K/G

6.791

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

11.297

Lame λ

84.331

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3730

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.303%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2205

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.590

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Interstitial Alloy

Matrix Element

Sc · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

11.2970

Homogeneous Poisson ν

0.4300

Debye Temperature

235.7

Sound Velocity

2,005.0

m/s

Homogeneity

0.4300

Related Tasks

Related computation task IDs (5)

aaacipbl aaaduqji aaadxlab aaaetula aaafsjlk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999201

Reference Citation

The crystal structure and related material properties of Sc2MnSi were obtained from the Materials Project database (MP-ID: mp-999201, 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_Sc2MnSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51082225
_cell_length_b   4.51082225
_cell_length_c   4.51082225
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MnSi
_chemical_formula_sum   'Sc2 Mn1 Si1'
_cell_volume   64.90111281
_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
  Sc  Sc0  1  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc1  1  0.25000000  0.25000000  0.25000000  1.0
  Mn  Mn2  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si3  1  0.75000000  0.75000000  0.75000000  1.0

Get direct link