Sm6InCo2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-646586 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Sm6InCo2

MP-ID

mp-646586

Elements

Sites

Density

7.9028

g/cm³

Volume

476.91

Å³

Cell a

8.5294

Cell b

8.5294

Cell c

8.5294

α Angle

107.85

β Angle

108.49

γ Angle

112.10

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
12.81	6.9122	1.4	(0,1,0)
12.85	6.8869	2.7	(1,0,0)
18.63	4.7632	1.3	(1,1,-1)
25.78	3.4561	7.8	(0,2,0)
25.78	3.4561	7.8	(2,0,-2)
25.87	3.4434	4.4	(2,0,0)
28.11	3.1740	11.3	(2,-2,-1)
28.11	3.1740	11.3	(1,-1,-2)
28.25	3.1588	7.1	(1,-2,-1)
28.29	3.1545	11.4	(2,-2,1)
28.29	3.1545	11.4	(1,-1,2)
28.45	3.1372	4.9	(2,-1,1)
29.50	3.0278	2.2	(1,2,-1)
29.52	3.0256	39.0	(2,1,-1)
31.50	2.8400	100.0	(3,-1,-1)
31.50	2.8400	33.3	(1,1,-3)
33.68	2.6608	34.8	(2,-3,1)
33.68	2.6608	34.8	(1,0,2)
33.94	2.6413	31.2	(1,-3,0)
33.94	2.6413	10.4	(2,0,-3)
34.09	2.6300	48.1	(3,-1,0)
34.61	2.5917	1.1	(0,3,-1)
34.61	2.5917	1.1	(3,0,-2)
34.67	2.5877	30.1	(0,3,-2)

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Energy Properties

Formation Energy/atom

-0.19708

eV/atom

Energy/atom

-5.23458

eV/atom

Energy above Hull

0.0004

eV/atom

Uncorrected Energy

-25.4541

eV/atom

Volume/atom

26.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.667

Element Family

Lanthanide

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

5.5204

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.448%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3201

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.709

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Sm-rich Multi-Component

Matrix Element

Sm · 0.667

Related Tasks

Related computation task IDs (5)

aaadnkmj aaadtgqa aaaeknjv aaaetmzx aaafbowi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-646586

Reference Citation

The crystal structure and related material properties of Sm6InCo2 were obtained from the Materials Project database (MP-ID: mp-646586, 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_Sm6InCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52942021
_cell_length_b   8.52942065
_cell_length_c   8.52941885
_cell_angle_alpha   107.85135714
_cell_angle_beta   108.49151729
_cell_angle_gamma   112.10388700
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm6InCo2
_chemical_formula_sum   'Sm12 In2 Co4'
_cell_volume   476.90510542
_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  0.18569860  0.50977804  0.32407944  1.0
  Sm  Sm1  1  0.03122347  0.21386915  0.81735432  1.0
  Sm  Sm2  1  0.70635150  0.73280930  0.43916080  1.0
  Sm  Sm3  1  0.81430140  0.49022196  0.67592056  1.0
  Sm  Sm4  1  0.81430140  0.13838083  0.32407944  1.0
  Sm  Sm5  1  0.60348417  0.78613085  0.81735432  1.0
  Sm  Sm6  1  0.29364850  0.26719070  0.56083920  1.0
  Sm  Sm7  1  0.96877653  0.78613085  0.18264568  1.0
  Sm  Sm8  1  0.29364850  0.73280930  0.02645781  1.0
  Sm  Sm9  1  0.39651583  0.21386915  0.18264568  1.0
  Sm  Sm10  1  0.70635150  0.26719070  0.97354219  1.0
  Sm  Sm11  1  0.18569860  0.86161917  0.67592056  1.0
  In  In12  1  0.50000000  0.00000000  0.50000000  1.0
  In  In13  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co14  1  0.84009962  0.50000000  0.34009962  1.0
  Co  Co15  1  0.00000000  0.10976490  0.10976490  1.0
  Co  Co16  1  -0.00000000  0.89023510  0.89023510  1.0
  Co  Co17  1  0.15990038  0.50000000  0.65990038  1.0

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