SrMn2Si

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631376 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

SrMn2Si

MP-ID

mp-631376

Elements

Sites

Density

4.6234

g/cm³

Volume

81.02

Å³

Cell a

4.8570

Cell b

4.8570

Cell c

4.8570

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 13)

2θ	d (Å)	I	hkl
22.42	3.9657	7.9	(1,1,1)
25.94	3.4344	8.4	(1,1,0)
37.02	2.4285	100.0	(2,1,1)
43.71	2.0710	4.3	(2,2,1)
45.76	1.9829	2.5	(2,2,2)
53.35	1.7172	16.5	(2,2,0)
58.58	1.5758	1.8	(3,2,2)
60.26	1.5359	3.3	(3,2,1)
66.71	1.4021	32.6	(3,3,2)
71.35	1.3219	1.4	(3,3,1)
78.82	1.2143	10.0	(4,2,2)
83.21	1.1611	1.4	(3,1,-1)
84.66	1.1448	1.6	(4,3,3)

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Energy Properties

Formation Energy/atom

0.50637

eV/atom

Energy/atom

-12.81515

eV/atom

Energy above Hull

0.8229

eV/atom

Uncorrected Energy

-5.8491

eV/atom

Volume/atom

20.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6069

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007490

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

0.250

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

0.7132

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.331%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3416

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

Interstitial Alloy

Matrix Element

Mn · 0.500

Related Tasks

Related computation task IDs (5)

aaadnwqc aaadwkib aaadwymj aaaetiae aaafxerl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631376

Reference Citation

The crystal structure and related material properties of SrMn2Si were obtained from the Materials Project database (MP-ID: mp-631376, 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_SrMn2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85701041
_cell_length_b   4.85701041
_cell_length_c   4.85701041
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMn2Si
_chemical_formula_sum   'Sr1 Mn2 Si1'
_cell_volume   81.01997524
_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
  Sr  Sr0  1  0.25000000  0.25000000  0.25000000  1.0
  Mn  Mn1  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn2  1  0.75000000  0.75000000  0.75000000  1.0
  Si  Si3  1  0.50000000  0.50000000  0.50000000  1.0

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