SmMnSi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1019102 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

SmMnSi

MP-ID

mp-1019102

Elements

Sites

Density

6.6998

g/cm³

Volume

115.69

Å³

Cell a

3.9720

Cell b

3.9720

Cell c

7.3329

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
24.28	3.6665	6.3	(0,0,2)
25.50	3.4925	100.0	(1,0,1)
31.86	2.8086	38.5	(1,1,0)
33.26	2.6941	94.4	(1,0,2)
34.19	2.6228	57.7	(1,1,1)
36.77	2.4443	28.3	(0,0,3)
40.46	2.2296	70.0	(1,1,2)
45.68	1.9860	51.6	(2,0,0)
49.43	1.8438	7.4	(1,1,3)
52.40	1.7463	3.4	(2,0,2)
53.05	1.7264	28.0	(2,1,1)
55.18	1.6645	30.5	(1,0,4)
57.67	1.5986	38.8	(2,1,2)
60.02	1.5414	26.4	(2,0,3)
60.29	1.5352	9.1	(1,1,4)
66.59	1.4043	16.3	(2,2,0)
68.16	1.3758	6.5	(1,0,5)
72.01	1.3114	1.4	(2,2,2)
72.55	1.3029	5.5	(3,0,1)
72.74	1.3000	7.1	(1,1,5)
74.36	1.2757	25.2	(2,1,4)
75.72	1.2561	6.9	(3,1,0)
76.50	1.2453	8.5	(3,0,2)
77.03	1.2380	10.0	(3,1,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.50640

eV/atom

Energy/atom

-6.94171

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.9654

eV/atom

Volume/atom

19.28

Å³

c/a Ratio

1.8462

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8987

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033700

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.8907

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.963%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2981

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.556

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Sm-rich Multi-Component

Matrix Element

Sm · 0.333

Related Tasks

Related computation task IDs (5)

aaadmnar aaadssjl aaaeukib aaafaefg aaafxgmr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019102

Reference Citation

The crystal structure and related material properties of SmMnSi were obtained from the Materials Project database (MP-ID: mp-1019102, 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_SmMnSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97197100
_cell_length_b   3.97197100
_cell_length_c   7.33290200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmMnSi
_chemical_formula_sum   'Sm2 Mn2 Si2'
_cell_volume   115.68792163
_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
  Sm  Sm0  1  0.00000000  0.50000000  0.32730400  1.0
  Sm  Sm1  1  0.50000000  0.00000000  0.67269600  1.0
  Mn  Mn2  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn3  1  0.50000000  0.50000000  0.00000000  1.0
  Si  Si4  1  0.00000000  0.50000000  0.80863800  1.0
  Si  Si5  1  0.50000000  0.00000000  0.19136200  1.0

Get direct link